Structure of PDB 4jbg Chain C Binding Site BS01

Receptor Information
>4jbg Chain C (length=333) Species: 178306 (Pyrobaculum aerophilum str. IM2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEMRAAAFSTPGLENLKLVEAETPRPGPGEVLIRVKYAGVNPLDYNVVAG
AVKASPMPHIPGSEFAGVVEEAGPGVTGVSRGDPVVVYNRLYCGHCRQCL
TGWTQMCEVTGGGIIGIVTQGGYAEYAVVPAKNAVATRADLKEAATLPIG
ALTAWNMAYRASISPGEKVAVVGATGNVGIYAVQFAKLLGGEVYAISRRK
AKVESILKSAGADAVLTPDEAKSAAPFDVVLDPTGSASWDLSFGVLGRGG
RYVTAGALTGAEVRLDLRRLYGMQILVIGATGGRRADFNTVVRLLEAGRI
KAFLHNVYPLADVRKALEELRSPERVGKVLIAP
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 chain4jbg Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jbg Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		C91 C94 C97 C105
Binding residue
(residue number reindexed from 1)		C93 C96 C99 C107
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N39 P40 L41 N44 S61 E62 C91 C94 C97 C105 G109 I147 T151 K326
Catalytic site (residue number reindexed from 1) N41 P42 L43 N46 S63 E64 C93 C96 C99 C107 G111 I149 T153 K328
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0030554 adenyl nucleotide binding
GO:0043168 anion binding
GO:0046872 metal ion binding
Biological Process
GO:0051262 protein tetramerization

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Molecular Function
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Biological Process
External links
PDB RCSB:4jbg, PDBe:4jbg, PDBj:4jbg
PDBsum4jbg
PubMed23755111
UniProtQ8ZUP0

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