Structure of PDB 4h3x Chain B Binding Site BS01

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 A 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)		Y245 P246
Binding residue
(residue number reindexed from 1)		Y140 P141
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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