Structure of PDB 2ow2 Chain B Binding Site BS06

Receptor Information
>2ow2 Chain B (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRD
ADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLG
KGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDVNG
IRHLY
Ligand information
Ligand ID8MR
InChIInChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyOBQLOVWIRUXBAW-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)C(S(=O)(=O)c1ccc(OC)cc1)CC(=O)O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)C(CC(=O)O)C(F)F
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)[CH](CC(O)=O)C(F)F
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[C@H](CC(=O)O)C(F)F
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)[C@H](CC(O)=O)C(F)F
FormulaC11 H12 F2 O5 S
Name(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID
ChEMBL
DrugBankDB07285
ZINCZINC000035335334
PDB chain2ow2 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ow2 Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L187 L188 A189 H401 Q402 H411 P421 Y423
Binding residue
(residue number reindexed from 1)		L74 L75 A76 H113 Q114 H123 P133 Y135
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H401 Q402 H405 H411
Catalytic site (residue number reindexed from 1) H113 Q114 H117 H123
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ow2, PDBe:2ow2, PDBj:2ow2
PDBsum2ow2
PubMed17599356
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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