Structure of PDB 2ow0 Chain A Binding Site BS07

Receptor Information
>2ow0 Chain A (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRV
YSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDEL
WSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKD
DVNGIRHLY
Ligand information
Ligand ID6MR
InChIInChI=1S/C23H19IN2O4S/c24-18-9-5-15(6-10-18)16-7-11-19(12-8-16)31(29,30)26-22(23(27)28)13-17-14-25-21-4-2-1-3-20(17)21/h1-12,14,22,25-26H,13H2,(H,27,28)/t22-/m1/s1
InChIKeyBLBDKMAMVNXYIE-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I
CACTVS 3.341OC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)c4ccc(I)cc4
ACDLabs 10.04Ic1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(C(=O)O)Cc4c3ccccc3nc4
FormulaC23 H19 I N2 O4 S
NameN-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN
ChEMBL
DrugBank
ZINCZINC000016052325
PDB chain2ow0 Chain A Residue 501 [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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PDB2ow0 Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E111 L188 A189 H401 Q402 H405 H411 L418 Y420 P421 M422 Y423
Binding residue
(residue number reindexed from 1)		E2 L79 A80 H117 Q118 H121 H127 L134 Y136 P137 M138 Y139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,IC50=201nM
Enzymatic activity
Catalytic site (original residue number in PDB) H401 Q402 H405 H411
Catalytic site (residue number reindexed from 1) H117 Q118 H121 H127
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ow0, PDBe:2ow0, PDBj:2ow0
PDBsum2ow0
PubMed17599356
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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