Structure of PDB 4h3x Chain B Binding Site BS07

Receptor Information
>4h3x Chain B (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLT
FTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFD
DDELWSLGKGVGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPP
LHKDDVNGIRHLYG
Ligand information
Ligand ID10B
InChIInChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)
InChIKeyPHGLPDURIUEELR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(cc1)c2ccccc2
CACTVS 3.370CC(C)ON(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
ACDLabs 12.01O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2
FormulaC17 H20 N2 O5 S
NameN-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid;
N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
ChEMBLCHEMBL181244
DrugBank
ZINCZINC000003818628
PDB chain4h3x Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h3x Crystallization of bi-functional ligand protein complexes.
Resolution1.764 Å
Binding residue
(original residue number in PDB)		L187 A189 L222 H226 E227 H230 H236 L243 Y245 M247 Y248
Binding residue
(residue number reindexed from 1)		L82 A84 L117 H121 E122 H125 H131 L138 Y140 M142 Y143
Annotation score1
Binding affinityBindingDB: IC50=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) H226 E227 H230 H236
Catalytic site (residue number reindexed from 1) H121 E122 H125 H131
Enzyme Commision number 3.4.24.35: gelatinase B.
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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Cellular Component
External links
PDB RCSB:4h3x, PDBe:4h3x, PDBj:4h3x
PDBsum4h3x
PubMed23567804
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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