"Extract Type";"Compound (Compound number)";"Bond interaction";"Amino acid residue";"Bond energy (kcal/mol)"
MMP1
"Native ligand";"n-hydroxy-2-[4-(4-phenoxy-benzenesulfonyl)-tetrahydro-pyran-4-yl]-acetamide (LN1)";"Hydrogen bond";"LEU 181, ASN 180, ALA 182, VAL 215, PRO 238, GLU 219";-9.5
"Hydrophobic bond";"TYR 240, ARG 214"
"Van der Waals";"THR 241, SER 239, LEU 235, TYR 237, HIS 218, HIS 183, HIS 222, HIS 228, GLY 179"
"ACS 96";"Trans-3-indoleacrylic acid (1)";"Hydrogen bond";"TYR 237, ALA 182";-8.0
"Hydrophobic bond";"VAL 215, HIS 218, SER 239"
"Van der Waals";"LEU 235, THR 241, ARG 214, TYR 240, LEU 181, GLY 179, ASN 180, PRO 238"
"6-(2-hydroxy-4-phenylbutyl)-4-methoxypyran-2-one (2)";"Hydrogen bond";"ALA 182, ASN 180, HIS 183";-7.8
"Hydrophobic bond";"HIS 218, SER 239, HIS 228, VAL 215"
"Van der Waals";"TYR 237, LEU 235, THR 241, ARG 214, TYR 240, LEU 181, ALA 184, GLU 219, HIS 222"
"8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1- yl}octanoic acid (3)";"Hydrogen bond";"ASN 180, ALA 182, LEU 181, THR 241";-7.7
"Hydrophobic bond";"HIS 218, VAL 215, TYR 240"
"Van der Waals";"GLY 179, TYR 210, SER 239, GLU 219, TYR 237, PRO 238, ARG 214, LEU 235"
"(R, Z)-N-(1-hydroxy-3-phenylpropan-2-yl)benzimidic acid (4)";"Hydrogen bond";"TYR 237, SER 239, UNK 1";-7.5
"Hydrophobic bond";"HIS 218, VAL 215"
"Van der Waals";"HIS 222, GLU 219, HIS 228, PRO 238, TYR 240, LEU 235, THR 241, ARG 214, LEU 181, ALA 182, ASN 180"
"7-Methyl-3-methylene-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one (5)";"Hydrogen bond";"LEU 181, ASN 180, ALA 182";-7.4
"Hydrophobic bond";"HIS 218, VAL 215"
"Van der Waals";"ARG 214, THR 241, SER 239, TYR 240, LEU 235, TYR 237, GLU 219, GLY 179, PRO 238"
"1a,5,7a-trimethyl-1a,6a,7a,8,9,9a-hexahedrons(oxireno) [2’,3’:4,5;2’’,3’’:8,9]cyclodeca[1,2-b]furan-6(2H)-one (6)";"Hydrogen bond";"TYR 237, ASN 180, VAL 215";-7.3
"Hydrophobic bond";"HIS 218, LEU 181, HIS 228, PRO 238"
"Van der Waals";"SER 239, TYR 240, GLY 179, ALA 182, GLU 219"
"12-Oxo phytodienoic acid (7)";"Hydrogen bond";"THR 241, ASN 180";-7.2
"Hydrophobic bond";"VAL 215, HIS 218, LEU 181, TYR 240"
"Van der Waals";"ARG 214, LEU 235, SER 239, ALA 234, TYR 237, TYR 210, GLY 179, ALA 182, GLU 219"
"Curcolonol (8)";"Hydrogen bond";"ALA 182, ASN 180, TYR 240, SER 239";-7.2
"Hydrophobic bond";"LEU 181, VAL 215, PRO 238, HIS 218"
"Van der Waals";"GLU 219, TYR 237"
"5-(7-hydroxy-6-methyloctyl)furan-2(5H)-one (9)";"Hydrogen bond";"ALA 182, THR 241";-7.2
"Hydrophobic bond";"LEU 181, VAL 215, HIS 218"
"Van der Waals";"GLY 179, ASN 180, TYR 237, LEU 235, SER 239, TYR 240, ARG 214, GLU 219, PRO 238"
"ACS 70";"Trans-3-indoleacrylic acid (1)";"Hydrogen bond";"TYR 237, ALA 182";-8.0
"Hydrophobic bond";"VAL 215, HIS 218, SER 239"
"Van der Waals";"LEU 235, THR 241, ARG 214, TYR 240, LEU 181, GLY 179, ASN 180, PRO 238"
"6-(2-hydroxy-4-phenylbutyl)-4-methoxypyran-2-one (2)";"Hydrogen bond";"ALA 182, ASN 180, HIS 183";-7.8
"Hydrophobic bond";"HIS 218, SER 239, HIS 228, VAL 215"
"Van der Waals";"TYR 237, LEU 235, THR 241, ARG 214, TYR 240, LEU 181, ALA 184, GLU 219, HIS 222"
"8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1- yl}octanoic acid (3)";"Hydrogen bond";"ASN 180, ALA 182, LEU 181, THR 241";-7.7
"Hydrophobic bond";"HIS 218, VAL 215, TYR 240"
"Van der Waals";"GLY 179, TYR 210, SER 239, GLU 219, TYR 237, PRO 238, ARG 214, LEU 235"
"(R, Z)-N-(1-hydroxy-3-phenylpropan-2-yl)benzimidic acid (4)";"Hydrogen bond";"TYR 237, SER 239, UNK 1";-7.5
"Hydrophobic bond";"HIS 218, VAL 215"
"Van der Waals";"HIS 222, GLU 219, HIS 228, PRO 238, TYR 240, LEU 235, THR 241, ARG 214, LEU 181, ALA 182, ASN 180"
"4-(5,6-dihydroxyheptyl)-3-methylfuran-2(5H)-one (18)";"Hydrogen bond";"THR 241, LEU 235, TYR 237, ALA 182, LEU 181";-7.4
"Hydrophobic bond";"ARG 214, VAL 215, HIS 218"
"Van der Waals";"SER 239, TYR 240, GLU 219, ASN 180"
"12-Oxo phytodienoic acid (7)";"Hydrogen bond";"THR 241, ASN 180";-7.2
"Hydrophobic bond";"VAL 215, HIS 218, LEU 181, TYR 240"
"Van der Waals";"ARG 214, LEU 235, SER 239, ALA 234, TYR 237, TYR 210, GLY 179, ALA 182, GLU 219"
"19-Norandrostenedione (19)";"Hydrophobic bond";"HIS 218, VAL 215, LEU 181";-7.2
"Van der Waals";"ALA 182, ASN 180, HIS 228, PRO 238, SER 239, TYR 237, LEU 235, THR 241, ARG 214, TYR 240"
"Vitexin (20)";"Hydrogen bond";"SER 239";-7.2
"Hydrophobic bond";"VAL 215, HIS 218, HIS 228"
"Van der Waals";"GLU 219, HIS 183, ALA 182, TYR 237, THR 241, ARG 214, PRO 238, ASN 180, TYR 240, GLY 179, LEU 181"
"9S,13R-12-Oxophytodienoic Acid (21)";"Hydrogen bond";"THR 241, LEU 235, LEU, 181, ASN 180, ALA 182";-7.1
"Hydrophobic bond";"VAL 215, HIS 218, HIS 228"
"Van der Waals";"ARG 214, TYR 240, SER 239, TYR 237, ALA 234, PRO 238, GLU 219"
"7-(2-aminophenyl)heptanoic Acid (22)";"Hydrogen bond";"HIS 218, TYR 240";-7.0
"Hydrophobic bond";"ARG 214, LEU 181, ALA 182, VAL 215"
"Van der Waals";"GLU 219, THR 241, LEU 235, TYR 237, PRO 238, SER 239"
"ACS 50";"6-(2-hydroxy-4-phenylbutyl)-4-methoxypyran-2-one (2)";"Hydrogen bond";"ALA 182, ASN 180, HIS 183";-7.8
"Hydrophobic bond";"HIS 218, SER 239, HIS 228, VAL 215"
"Van der Waals";"TYR 237, LEU 235, THR 241, ARG 214, TYR 240, LEU 181, ALA 184, GLU 219, HIS 222"
"(R, Z)-N-(1-hydroxy-3-phenylpropan-2-yl)benzimidic acid (4)";"Hydrogen bond";"TYR 237, SER 239, UNK 1";-7.5
"Hydrophobic bond";"HIS 218, VAL 215"
"Van der Waals";"HIS 222, GLU 219, HIS 228, PRO 238, TYR 240, LEU 235, THR 241, ARG 214, LEU 181, ALA 182, ASN 180"
"4-(5,6-dihydroxyheptyl)-3-methylfuran-2(5H)-one (18)";"Hydrogen bond";"THR 241, LEU 235, TYR 237, ALA 182, LEU 181";-7.4
"Hydrophobic bond";"ARG 214, VAL 215, HIS 218"
"Van der Waals";"SER 239, TYR 240, GLU 219, ASN 180"
"12-Oxo phytodienoic acid (7)";"Hydrogen bond";"THR 241, ASN 180";-7.2
"Hydrophobic bond";"VAL 215, HIS 218, LEU 181, TYR 240"
"Van der Waals";"ARG 214, LEU 235, SER 239, ALA 234, TYR 237, TYR 210, GLY 179, ALA 182, GLU 219"
"19-Norandrostenedione (19)";"Hydrophobic bond";"HIS 218, VAL 215, LEU 181";-7.2
"Van der Waals";"ALA 182, ASN 180, HIS 228, PRO 238, SER 239, TYR 237, LEU 235, THR 241, ARG 214, TYR 240"
"Vitexin (20)";"Hydrogen bond";"SER 239";-7.2
"Hydrophobic bond";"VAL 215, HIS 218, HIS 228"
"Van der Waals";"GLU 219, HIS 183, ALA 182, TYR 237, THR 241, ARG 214, PRO 238, ASN 180, TYR 240, GLY 179, LEU 181"
"ACS 50";"9S,13R-12-Oxophytodienoic Acid (21)";"Hydrogen bond";"THR 241, LEU 235, LEU 181, ASN 180, ALA 182";-7.1
"Hydrophobic bond";"VAL 215, HIS 218, HIS 228"
"Van der Waals";"ARG 214, TYR 240, SER 239, TYR 237, ALA 234, PRO 238, GLU 219"
"Jasmonic acid (28)";"Hydrogen bond";"ALA 182, GLU 219, TYR 237";-7.0
"Van der Waals";"THR 241, VAL 215, TYR 240, LEU 181, HIS 183, HIS 218, PRO 238, SER 239, ARG 214, LEU 235"
"4-Coumaric acid (29)";"Hydrogen bond";"THR 241, TYR 240";-6.9
"Hydrophobic bond";"VAL 215, ALA 182, LEU 181"
"Van der Waals";"LEU 235, HIS 218, ASN 180, GLU 219, ARG 214"
"Corchorifatty acid F (30)";"Hydrogen bond";"THR 241, SER 239, TYR 237";-6.8
"Hydrophobic bond";"TYR 240, ARG 214, HIS 218, VAL 215"
"Van der Waals";"PRO 238, GLY 179, ASN 180, ALA 182, HIS 228, LEU 181, LEU 235, ALA 234"
"ACS EA";"6-(2-hydroxy-4-phenylbutyl)-4-methoxypyran-2-one (2)";"Hydrogen bond";"ALA 182, ASN 180, HIS 183";-7.8
"Hydrophobic bond";"HIS 218, SER 239, HIS 228, VAL 215"
"Van der Waals";"TYR 237, LEU 235, THR 241, ARG 214, TYR 240, LEU 181, ALA 184, GLU 219, HIS 222"
"8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid (3)";"Hydrogen bond";"ASN 180, ALA 182, LEU 181, THR 241";-7.7
"Hydrophobic bond";"HIS 218, VAL 215, TYR 240"
"Van der Waals";"GLY 179, TYR 210, SER 239, GLU 219, TYR 237, PRO 238, ARG 214, LEU 235"
"(R, Z)-N-(1-hydroxy-3-phenylpropan-2-yl)benzimidic acid (4)";"Hydrogen bond";"TYR 237, SER 239, UNK 1";-7.5
"Hydrophobic bond";"HIS 218, VAL 215"
"Van der Waals";"HIS 222, GLU 219, HIS 228, PRO 238, TYR 240, LEU 235, THR 241, ARG 214, LEU 181, ALA 182, ASN 180"
"(9cis)-Retinal (32)";"Hydrogen bond";"THR 241";-7.2
"Hydrophobic bond";"TYR 240, ARG 214, HIS 218, VAL 215, ALA 182, LEU 181, PRO 238, HIS 228"
"Van der Waals";"GLY 179, ASN 180, SER 239, LEU 235, TYR 237, GLU 219"
"12-Oxo phytodienoic acid (7)";"Hydrogen bond";"THR 241, ASN 180";-7.2
"Hydrophobic bond";"VAL 215, HIS 218, LEU 181, TYR 240"
"Van der Waals";"ARG 214, LEU 235, SER 239, ALA 234, TYR 237, TYR 210, GLY 179, ALA 182, GLU 219"
"19-Norandrostenedione (19)";"Hydrophobic bond";"HIS 218, VAL 215, LEU 181";-7.2
"Van der Waals";"ALA 182, ASN 180, HIS 228, PRO 238, SER 239, TYR 237, LEU 235, THR 241, ARG 214, TYR 240"
"9S,13R-12-Oxophytodienoic Acid (21)";"Hydrogen bond";"THR 241, LEU 235, LEU 181, ASN 180, ALA 182";-7.1
"Hydrophobic bond";"VAL 215, HIS 218, HIS 228"
"Van der Waals";"ARG 214, TYR 240, SER 239, TYR 237, ALA 234, PRO 238, GLU 219"
"Corchorifatty acid F (30)";"Hydrogen bond";"THR 241, SER 239, TYR 237";-6.8
"Hydrophobic bond";"TYR 240, ARG 214, HIS 218, VAL 215"
"Van der Waals";"PRO 238, GLY 179, ASN 180, ALA 182, HIS 228, LEU 181, LEU 235, ALA 234"
MMP12
"Native ligand";"Acetohydroxamic acid (LN12)";"Hydrogen bond";"ALA 182, HIS 222, HIS 218, HIS 228, GLU 219";-3.4
"Van der Waals";"PRO 238, LEU 181, ILE 180, HIS 183"
"ACS 96";"L(-)-2-Amino-3-phenyl-1-propanol (10)";"Hydrogen bond";"ALA 182, GLU 219";-4.0
"Hydrophobic bond";"ILE 180"
"Van der Waals";"HIS 228, PRO 238, LEU 181, HIS 218, HIS 222, HIS 183, ALA 184"
"L-Phenylalanine (11)";"Hydrogen bond";"ALA 182, GLU 219, HIS 228, HIS 218";-4.0
"Hydrophobic bond";"ILE 180"
"Van der Waals";"LEU 181, HIS 183, ALA 184, HIS 222, PRO 234"
"Nicotinic acid (12)";"Hydrogen bond";"HIS 218, HIS 228, UNK 1";-4.0
"Hydrophobic bond";"ILE 180"
"Van der Waals";"HIS 183, ALA 182, GLU 219, LEU 181, PRO 238, HIS 222"
"4-Phenylbutyric acid (13)";"Hydrogen bond";"ALA 182, HIS 228, HIS 222, HIS 218";-3.8
"Hydrophobic bond";"ILE 180"
"Van der Waals";"PRO 238, LEU 181, GLU 219, HIS 183"
"ACS 96";"Azelaic acid (14)";"Hydrogen bond";"HIS 222, HIS 228, HIS 218, ALA 182, GLU 219, ALA 184";-3.7
"Hydrophobic bond";"ILE 180"
"Van der Waals";"PRO 238, HIS 183"
"Phthaldialdehyde (15)";"Hydrogen bond";"HIS 222, HIS 218, HIS 228";-3.6
"Hydrophobic bond";"ILE 180, HIS 183"
"Van der Waals";"ALA 182, GLU 219"
"6-Pentyl-2H-pyran-2-one (16)";"Hydrogen bond";"HIS 228";-3.1
"Hydrophobic bond";"HIS 218"
"Van der Waals";"GLU 219, LEU 181, HIS 222, ALA 182, PRO 238, ILE 180, HIS 183"
"Jasmone (17)";"Hydrophobic bond";"PRO 238, HIS 228";-2.9
"Van der Waals";"HIS 218, GLU 219, ALA 182, HIS 222, ALA 184, HIS 183, ILE 180"
"ACS 70";"Gluconic acid (23)";"Hydrogen bond";"HIS 218, ALA 182, PRO 238, HIS 228, HIS 222";-4.3
"Van der Waals";"THR 215, GLU 219, ILE 180, HIS 183, ALA 184, LEU 181"
"L(-)-2-Amino-3-phenyl-1-propanol (10)";"Hydrogen bond";"ALA 182, GLU 219";-4.0
"Hydrophobic bond";"ILE 180"
"Van der Waals";"HIS 228, PRO 238, LEU 181, HIS 218, HIS 222, HIS 183, ALA 184"
"L-Phenylalanine (11)";"Hydrogen bond";"ALA 182, GLU 219, HIS 228, HIS 218";-4.0
"Hydrophobic bond";"ILE 180"
"Van der Waals";"LEU 181, HIS 183, ALA 184, HIS 222, PRO 234"
"Nicotinic acid (12)";"Hydrogen bond";"HIS 218, HIS 228, UNK 1";-4.0
"Hydrophobic bond";"ILE 180"
"Van der Waals";"HIS 183, ALA 182, GLU 219, LEU 181, PRO 238, HIS 222"
"Uracil (24)";"Hydrogen bond";"GLU 219";-3.9
"Electrostatic bond";"HIS 218, HIS 228"
"Van der Waals";"ILE 180, PRO 238, ALA 182, HIS 222, ALA 184, HIS 183"
"2,4-Dimethylbenzaldehyde (25)";"Hydrogen bond";"HIS 218";-3.8
"Hydrophobic bond";"ILE 180, HIS 228"
"Van der Waals";"ALA 184, HIS 183, HIS 222, ALA 182, PRO 238, GLU 219"
"4-Phenylbutyric acid (13)";"Hydrogen bond";"THR 241, SER 239, LEU 235";-3.8
"Hydrophobic bond";"HIS 218, VAL 215"
"Van der Waals";"TYR 237, TYR 240, ARG 214, LEU 181, PRO 238"
"Guanine (26)";"Hydrogen bond";"GLU 219, ALA 184, ALA 182, UNK 1";-3.8
"Electrostatic bond";"HIS 228"
"Van der Waals";"HIS 218, HIS 222, HIS 183, ILE 180, LEU 181"
"Azelaic acid (14)";"Hydrogen bond";"HIS 222, HIS 228, HIS 218, ALA 182, GLU 219, ALA 184";-3.7
"Hydrophobic bond";"ILE 180"
"Van der Waals";"PRO 238, HIS 183"
"Hypoxanthine (27)";"Hydrogen bond";"UNK 1";-3.7
"Hydrophobic bond";"HIS 218, HIS 222"
"Electronic bond";"HIS 228"
"Van der Waals";"GLU 219, ALA 182, ALA 184, HIS 183, ILE 180, PRO 238"
"ACS 50";"Gluconic acid (23)";"Hydrogen bond";"HIS 218, ALA 182, PRO 238, HIS 228, HIS 222";-4.3
"Van der Waals";"THR 215, GLU 219, ILE 180, HIS 183, ALA 184, LEU 181"
"Nicotinic acid (12)";"Hydrogen bond";"HIS 218, HIS 228, UNK 1";-4.0
"Hydrophobic bond";"ILE 180"
"Van der Waals";"HIS 183, ALA 182, GLU 219, LEU 181, PRO 238, HIS 222"
"Uracil (24)";"Hydrogen bond";"GLU 219";-3.9
"Electrostatic bond";"HIS 218, HIS 228"
"Van der Waals";"ILE 180, PRO 238, ALA 182, HIS 222, ALA 184, HIS 183"
"ACS 50";"Guanine (26)";"Hydrogen bond";"GLU 219, ALA 184, ALA 182, UNK 1";-3.8
"Electrostatic bond";"HIS 228"
"Van der Waals";"HIS 218, HIS 222, HIS 183, ILE 180, LEU 181"
"Azelaic acid (14)";"Hydrogen bond";"HIS 222, HIS 228, HIS 218, ALA 182, GLU 219, ALA 184";-3.7
"Hydrophobic bond";"ILE 180"
"Van der Waals";"PRO 238, HIS 183"
"Hypoxanthine (27)";"Hydrogen bond";"UNK 1";-3.7
"Hydrophobic bond";"HIS 218, HIS 222"
"Electronic bond";"HIS 228"
"Van der Waals";"GLU 219, ALA 182, ALA 184, HIS 183, ILE 180, PRO 238"
"Phthaldialdehyde (15)";"Hydrogen bond";"HIS 222, HIS 218, HIS 228";-3.6
"Hydrophobic bond";"ILE 180, HIS 183"
"Van der Waals";"ALA 182, GLU 219"
"Citric acid (31)";"Hydrogen bond";"HIS 218, ALA 182, HIS 222";-2.8
"Van der Waals";"HIS 183, ILE 180, ALA 184, LEU 181, GLU 219, HIS 228, PRO 238"
"Jasmonic acid (28)";"Hydrogen bond";"GLU 219";-1.9
"Van der Waals";"LEU 181, PRO 238, HIS 218, ALA 182, ILE 180, HIS 228, HIS 222, HIS 183, ALA 184, THR 215"
"ACS EA";"2,4-Dimethylbenzaldehyde (25)";"Hydrogen bond";"HIS 218";-3.8
"Hydrophobic bond";"ILE 180, HIS 228"
"Van der Waals";"ALA 184, HIS 183, HIS 222, ALA 182, PRO 238, GLU 219"
"4-Phenylbutyric acid (13)";"Hydrogen bond";"THR 241, SER 239, LEU 235";-3.8
"Hydrophobic bond";"HIS 218, VAL 215"
"Van der Waals";"TYR 237, TYR 240, ARG 214, LEU 181, PRO 238"
"Phthaldialdehyde (15)";"Hydrogen bond";"HIS 222, HIS 218, HIS 228";-3.6
"Hydrophobic bond";"ILE 180, HIS 183"
"Van der Waals";"ALA 182, GLU 219"
"6-Pentyl-2H-pyran-2-one (16)";"Hydrogen bond";"HIS 228";-3.1
"Hydrophobic bond";"HIS 218"
"Van der Waals";"GLU 219, LEU 181, HIS 222, ALA 182, PRO 238, ILE 180, HIS 183"
"(R, Z)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide acid (33)";"Hydrogen bond";"ALA 182, UNK 1, HIS 222, HIS 218";-1.8
"Hydrophobic bond";"HIS 218"
"Van der Waals";"LEU 181, PRO 238, GLU 219, HIS 228, HIS 183, ALA 184, ILE 180"