Structure of PDB 3ayk Chain A Binding Site BS04

Receptor Information
>3ayk Chain A (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRWEQTHLTYRIENYTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQ
ADIMISFVRGDHRDNSPFDGPGGNLAHAFQPGPGIGGDAHFDEDERWTNN
FREYNLHRVAAHELGHSLGLSHSTDIGALMYPSYTFSGDVQLAQDDIDGI
QAIYGRS
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 chain3ayk 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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PDB3ayk 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 H118 H122 P138 S139 Y140
Binding residue
(residue number reindexed from 1)		N74 L75 A76 H112 H116 P132 S133 Y134
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) H112 E113 H116 H122
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:3ayk, PDBe:3ayk, PDBj:3ayk
PDBsum3ayk
PubMed10353819
UniProtP03956|MMP1_HUMAN Interstitial collagenase (Gene Name=MMP1)

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