Structure of PDB 5wqp Chain A Binding Site BS02

Receptor Information
>5wqp Chain A (length=230) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHNVLIVGASRGIGLGLADAFLQRGAQVFAVARRPQGSPGLQALAERAG
ERLQAVTGDLNQHDCAERIGEMLGERRIDRLIVNAGIYGPQQQDVAEIDA
EQTAQLFLTNAIAPLRLARALSGRVSRGGVVAFMSSQMASLALGLSATMP
LYGASKAALNSLVRSWEGEFEELPFSLLLLHPGWVRTEMGGDSAPLSVEE
SAAGLVAAVEDAAGVNACRFVDYRNQPLPW
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain5wqp Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5wqp Structure and characterization of a NAD(P)H-dependent carbonyl reductase from Pseudomonas aeruginosa PAO1.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S135 Q136 M148 Y151 H180 W183
Binding residue
(residue number reindexed from 1)		S136 Q137 M149 Y152 H181 W184
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004090 carbonyl reductase (NADPH) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:5wqp, PDBe:5wqp, PDBj:5wqp
PDBsum5wqp
PubMed28524228
UniProtQ9HWU9

[Back to BioLiP]