Structure of PDB 4ayk Chain A Binding Site BS04

Receptor Information
>4ayk Chain A (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLTEGNPRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFT
KVSEGQADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDED
ERWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQ
DDIDGIQAIYGRSQNPVQP
Ligand information
Ligand IDCGS
InChIInChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
InChIKeyBSIZUMJRKYHEBR-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[C@H](C(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c2ccc(cc2)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[CH](C(C)C)C(=O)NO
ACDLabs 10.04O=C(NO)C(N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H](C(=O)NO)[N@@](Cc1cccnc1)S(=O)(=O)c2ccc(cc2)OC
FormulaC18 H23 N3 O5 S
NameN-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE;
CGS-27023A
ChEMBLCHEMBL267178
DrugBankDB07556
ZINC
PDB chain4ayk Chain A Residue 173 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ayk NMR solution structure of the catalytic fragment of human fibroblast collagenase complexed with a sulfonamide derivative of a hydroxamic acid compound.
ResolutionN/A
Binding residue
(original residue number in PDB)		N80 L81 A82 R114 H118 H122 H128 P138 S139
Binding residue
(residue number reindexed from 1)		N80 L81 A82 R114 H118 H122 H128 P138 S139
Annotation score1
Binding affinityBindingDB: Ki=33nM,IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) H118 E119 H122 H128
Catalytic site (residue number reindexed from 1) H118 E119 H122 H128
Enzyme Commision number 3.4.24.7: interstitial collagenase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ayk, PDBe:4ayk, PDBj:4ayk
PDBsum4ayk
PubMed10353819
UniProtP03956|MMP1_HUMAN Interstitial collagenase (Gene Name=MMP1)

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