Structure of PDB 4bny Chain C Binding Site BS01

Receptor Information
>4bny Chain C (length=253) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHSSGVNLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIG
TATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPL
IVVNNAGITDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVG
AMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRE
LPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGM
YMS
Ligand information
Ligand ID36I
InChIInChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2
InChIKeyRBDRSWPTRGNKIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c3sccc3nc1c2ccccc2)N4CCOCC4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4
CACTVS 3.370C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4
FormulaC16 H15 N3 O S
Name4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
ChEMBLCHEMBL3989108
DrugBank
ZINCZINC000001399281
PDB chain4bny Chain D Residue 1248 [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]
PDB4bny Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W106 V110 L114 G160 G163
Binding residue
(residue number reindexed from 1)		W112 V116 L120 G166 G169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G32 S147 Y160 K164
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bny, PDBe:4bny, PDBj:4bny
PDBsum4bny
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

[Back to BioLiP]