Structure of PDB 5a9s Chain A Binding Site BS01

Receptor Information
>5a9s Chain A (length=280) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDQNLPVTVAGLGPMGSALAAALLDRGHDVTVWNRSPGKAAPLVAKGARQ
ADDIVDAVSASRLLVVCLADLYSALGPAREALRGRVVVNLNSGTPKEANE
ALRWAERHGTGYLDGAIMVPPAMVGHPGSVFLYSGSAEVFEEYKETLAGL
GDPVHLGTEAGLAVLYNTALLSMMYSSMNGFLHAAALVGSAGVPAAEFTK
LAVDWFLPAVIGQIIKAEAPTIDDAGSLEMNVTTLKHIIGTSQEQGVDTE
IPVRNKELLDRAVAAGFGESSYYSVIELWR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5a9s Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a9s Stereoselectivity and Structural Characterization of an Imine Reductase (IRED) from Amycolatopsis orientalis
Resolution2.06 Å
Binding residue
(original residue number in PDB)		K220 A221 A223 I226
Binding residue
(residue number reindexed from 1)		K216 A217 A219 I222
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.1.48: 2-methyl-1-pyrroline reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide 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
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:5a9s, PDBe:5a9s, PDBj:5a9s
PDBsum5a9s
PubMed
UniProtR4SNK4

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