Structure of PDB 1gkc Chain A Binding Site BS05

Receptor Information
>1gkc 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
WSLGKGQGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKD
DVNGIRHLY
Ligand information
Ligand IDNFH
InChIInChI=1S/C15H29N3O4/c1-10(2)7-11(8-18(22)9-19)13(20)17-12(14(21)16-6)15(3,4)5/h9-12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)/t11-,12-/m1/s1
InChIKeyYRLGSCVOSAUJJE-VXGBXAGGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(CN(C=O)O)C(=O)NC(C(=O)NC)C(C)(C)C
ACDLabs 12.01O=CN(O)CC(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C
CACTVS 3.370CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C
CACTVS 3.370CNC(=O)[CH](NC(=O)[CH](CC(C)C)CN(O)C=O)C(C)(C)C
FormulaC15 H29 N3 O4
NameN~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-N,3-dimethyl-L-valinamide
ChEMBL
DrugBank
ZINCZINC000012080867
PDB chain1gkc Chain A Residue 1448 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gkc Crystal Structure of Mmp9 in Complex with a Reverse Hydroxamate Inhibitor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G186 L187 L188 A189 Y393 V398 E402 H405 H411 P421 Y423
Binding residue
(residue number reindexed from 1)		G77 L78 L79 A80 Y109 V114 E118 H121 H127 P137 Y139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H401 E402 H405 H411
Catalytic site (residue number reindexed from 1) H117 E118 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1gkc, PDBe:1gkc, PDBj:1gkc
PDBsum1gkc
PubMed12051944
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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