Structure of PDB 4ilk Chain B Binding Site BS03

Receptor Information
>4ilk Chain B (length=337) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMKSILIEKPNQLSIIEREIPTPSAGEVRVKVKLAGICGSDSHIYRGH
NKYPRVIGHEFFGVIDAVGEGVESARVGERVAVDPVVSCGHCYPCSIGKP
NVCTTLAVLGVHADGGFSEYAVVPAKNAWKIPEAVADQYAVMIEPFTIAA
NVTGHGQPTENDTVLVYGAGPIGLTIVQVLKGVYNVKNVIVADRIDERLE
KAKESGADWAINNSQTPLGESFAEKGIKPTLIIDAACHPSILKEAVTLAS
PAARIVLMGFSSEPSEVIQQGITGKELSIFSSRLNANKFPVVIDWLSKGL
IKPEKLITHTFDFQHVADAISLFELDQKHCCKVLLTF
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4ilk Chain B Residue 403 [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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PDB4ilk Crystal structure of short chain alcohol dehydrogenase (rspB) from E. coli CFT073 (EFI TARGET EFI-506413) complexed with cofactor NADH
Resolution2.003 Å
Binding residue
(original residue number in PDB)		C89 C92 C95 C103
Binding residue
(residue number reindexed from 1)		C89 C92 C95 C103
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C37 G38 S39 H42 H59 E60 C89 C92 C95 C103 A107 P145 A149 K332
Catalytic site (residue number reindexed from 1) C40 G41 S42 H45 H59 E60 C89 C92 C95 C103 A107 P145 A149 K332
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4ilk, PDBe:4ilk, PDBj:4ilk
PDBsum4ilk
PubMed
UniProtA0A0H2V9Q5

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