Structure of PDB 2ow1 Chain B Binding Site BS07

Receptor Information
>2ow1 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 ID7MR
InChIInChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1
InChIKeyMKRPIBSCGZAUCH-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)CC(C(=O)NO)(C(F)(F)F)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)C[C@@](C(=O)NO)(C(F)(F)F)N
ACDLabs 10.04FC(F)(F)C(C(=O)NO)(N)CS(=O)(=O)c2ccc(Oc1ccccc1)cc2
CACTVS 3.341N[C@](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F
FormulaC16 H15 F3 N2 O5 S
Name(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE
ChEMBL
DrugBankDB07246
ZINCZINC000016052326
PDB chain2ow1 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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PDB2ow1 Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L188 A189 H401 Q402 H405 H411 L418 P421 M422 Y423 R424
Binding residue
(residue number reindexed from 1)		L75 A76 H113 Q114 H117 H123 L130 P133 M134 Y135 R136
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
View graph for
Cellular Component
External links
PDB RCSB:2ow1, PDBe:2ow1, PDBj:2ow1
PDBsum2ow1
PubMed17599356
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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