Structure of PDB 1jiz Chain A Binding Site BS06

Receptor Information
>1jiz Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFREMPGGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLK
FSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFD
EDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTF
RLSADDIRGIQSLYGD
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 chain1jiz Chain A Residue 998 [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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PDB1jiz Crystal structure of human macrophage elastase (MMP-12) in complex with a hydroxamic acid inhibitor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I81 L82 A83 T116 H119 E120 H123 H129 P139 Y141
Binding residue
(residue number reindexed from 1)		I82 L83 A84 T117 H120 E121 H124 H130 P140 Y142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) H119 E120 H123 H129
Catalytic site (residue number reindexed from 1) H120 E121 H124 H130
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1jiz, PDBe:1jiz, PDBj:1jiz
PDBsum1jiz
PubMed11575929
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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