Structure of PDB 2g2z Chain A Binding Site BS01

Receptor Information
>2g2z Chain A (length=307) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFAFVFPGQGSQTVGMLADMAASYPIVEETFAEASAALGYDLWALTQQGP
AEELNKTWQTQPALLTASVALYRVWQQQGGKAPAMMAGHSLGEYSALVCA
GVIDFADAVRLVEMRGKFMQEAVPEGTGAMAAIIGLDDASIAKACEEAAE
GQVVSPVNFNSPGQVVIAGHKEAVERAGAACKAAGAKRALPLPVSVPSHC
ALMKPAADKLAVELAKITFNAPTVPVVNNVDVKCETNGDAIRDALVRQLY
NPVQWTKSVEYMAAQGVEHLYEVGPGKVLTGLTKRIVDTLTASALNEPSA
MAAALEL
Ligand information
Ligand IDCOZ
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-HDCXRZRFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBL
DrugBank
ZINCZINC000008215426
PDB chain2g2z Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2g2z Mapping the active site of Escherichia coli malonyl-CoA-acyl carrier protein transacylase (FabD) by protein crystallography.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q11 I136 N160 P164 G165 Q166 R190 V280 R287
Binding residue
(residue number reindexed from 1)		Q9 I134 N158 P162 G163 Q164 R188 V278 R285
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q11 S92 L93 R117 H201 Q250
Catalytic site (residue number reindexed from 1) Q9 S90 L91 R115 H199 Q248
Enzyme Commision number 2.3.1.39: [acyl-carrier-protein] S-malonyltransferase.
Gene Ontology
Molecular Function
GO:0004314 [acyl-carrier-protein] S-malonyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2g2z, PDBe:2g2z, PDBj:2g2z
PDBsum2g2z
PubMed16699188
UniProtP0AAI9|FABD_ECOLI Malonyl CoA-acyl carrier protein transacylase (Gene Name=fabD)

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