Structure of PDB 1gkd Chain B Binding Site BS05

Receptor Information
>1gkd 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 IDSTN
InChIInChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeyLFMOJNDZFCHHPV-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CN(C=O)O)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)CC(CN(C=O)O)C(=O)O
CACTVS 3.341CC(C)C[CH](CN(O)C=O)C(O)=O
ACDLabs 10.04O=C(O)C(CC(C)C)CN(O)C=O
CACTVS 3.341CC(C)C[C@H](CN(O)C=O)C(O)=O
FormulaC8 H15 N O4
Name2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID
ChEMBL
DrugBankDB03683
ZINCZINC000006352198
PDB chain1gkd Chain B Residue 1448 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gkd Crystal Structure of Mmp9 in Complex with a Reverse Hydroxamate Inhibitor
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L187 L188 H405 H411
Binding residue
(residue number reindexed from 1)		L74 L75 H117 H123
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:1gkd, PDBe:1gkd, PDBj:1gkd
PDBsum1gkd
PubMed12051944
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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