Structure of PDB 4ilk Chain A Binding Site BS02

Receptor Information

>4ilk Chain A (length=337) Species: 199310 (Escherichia coli CFT073)

GSHMKSILIEKPNQLSIIEREIPTPSAGEVRVKVKLAGICGSDSHIYRGH
NPYPRVIGHEFFGVIDAVGEGVESARVGERVAVDPVVSCGHCYPCSIGKP
NVCTTLAVLGVHADGGFSEYAVVPAKNAWKIPEAVADQYAVMIEPFTIAA
NVTGHGQPTENDTVLVYGAGPIGLTIVQVLKGVYNVKNVIVADRIDERLE
KAKESGADWAINNSQTPLGESFAEKGIKPTLIIDAACHPSILKEAVTLAS
PAARIVLMGFSSEPSEVIQQGITGKELSIFSSRLNANKFPVVIDWLSKGL
IKPEKLITHTFDFQHVADAISLFELDQKHCCKVLLTF

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 4ilk Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ilk Crystal structure of short chain alcohol dehydrogenase (rspB) from E. coli CFT073 (EFI TARGET EFI-506413) complexed with cofactor NADH
• Resolution: 2.003 Å
• Binding residue (original residue number in PDB): C37 H59 E60 E144
• Binding residue (residue number reindexed from 1): C40 H59 E60 E144
• Annotation score: 4

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

External links

• PDB: RCSB:4ilk, PDBe:4ilk, PDBj:4ilk
• PDBsum: 4ilk
• UniProt: A0A0H2V9Q5