Structure of PDB 2w0d Chain A Binding Site BS07

Receptor Information
>2w0d Chain A (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTG
MADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTT
HSGGTNLFLTAVHAIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDI
RGIQSLYG
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 chain2w0d Chain C Residue 1273 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w0d Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? a Case Study of Metalloproteinases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G179 I180
Binding residue
(residue number reindexed from 1)		G74 I75
Annotation score1
Binding affinityMOAD: ic50~2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 A219 H222 H228
Catalytic site (residue number reindexed from 1) H113 A114 H117 H123
Enzyme Commision number 3.4.24.65: macrophage elastase.
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2w0d, PDBe:2w0d, PDBj:2w0d
PDBsum2w0d
PubMed19239231
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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