Structure of PDB 3g0y Chain A Binding Site BS01

Receptor Information
>3g0y Chain A (length=411) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAG
LVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIG
AAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYG
LRGPSISIATAQTSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGG
FGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGA
KIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVN
AHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESI
YSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFG
GTNGSLIFKKI
Ligand information
Ligand IDP9A
InChIInChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
InChIKeyXADCWKSMHQPTGH-OFBLZTNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@]12C[C@@]34CCC(=O)[C@@]([C@@H]3[C@@H](O1)C[C@@H]2C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O
CACTVS 3.341C[C@]12C[C@@]34CCC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
OpenEye OEToolkits 1.5.0CC12CC34CCC(=O)C(C3C(O1)CC2C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O
CACTVS 3.341C[C]12C[C]34CCC(=O)[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)[CH]3[CH](C[CH]1C4)O2
ACDLabs 10.04O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC5(C(=O)CCC34CC2CC(OC2(C3)C)C45)C
FormulaC24 H29 N O7
Name3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
ChEMBLCHEMBL1235122
DrugBankDB08366
ZINCZINC000035050252
PDB chain3g0y Chain A Residue 413 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g0y Synthesis and biological evaluation of platensimycin analogs.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q163 A205 T270 S271 H303 T307 P308 A309 G310 H340 F398 G399 F400
Binding residue
(residue number reindexed from 1)		Q162 A204 T269 S270 H302 T306 P307 A308 G309 H339 F397 G398 F399
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q163 H303 E314 K335 H340 F398 F400
Catalytic site (residue number reindexed from 1) Q162 H302 E313 K334 H339 F397 F399
Enzyme Commision number 2.3.1.179: beta-ketoacyl-[acyl-carrier-protein] synthase II.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042803 protein homodimerization activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009409 response to cold
GO:0019367 fatty acid elongation, saturated fatty acid
GO:0044281 small molecule metabolic process
GO:1903966 monounsaturated fatty acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g0y, PDBe:3g0y, PDBj:3g0y
PDBsum3g0y
PubMed19233644
UniProtP0AAI5|FABF_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 2 (Gene Name=fabF)

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