Structure of PDB 1q6y Chain A Binding Site BS01

Receptor Information
>1q6y Chain A (length=417) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSTPLQGIKVLDFTGVQSGPSCTQMLAWFGADVIKIERPGVGDVTRHQLR
DIPDIDALYFTMLNSNKRSIELNTKTAEGKEVMEKLIREADILVENFHPG
AIDHMGFTWEHIQEINPRLIFGSIKGFDECSPYVNVKAYENVAQAAGGAA
STTGFWDGPPLVSAAALGDSNTGMHLLIGLLAALLHREKTGRGQRVTMSM
QDAVLNLCRVKLRDQQRLDKLGYLEEYPQYPNGTFGDAVPRGGNAGGGGQ
PGWILKCKGWETDPNAYIYFTIQEQNWENTCKAIGKPEWITDPAYSTAHA
RQPHIFDIFAEIEKYTVTIDKHEAVAYLTQFDIPCAPVLSMKEISLDPSL
RQSGSVVEVEQPLRGKYLTVGCPMKFSAFTPDIKAAPLLGEHTAAVLQEL
GYSDDEIAAMKQNHAIE
Ligand information
Ligand IDCOA
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-IBOSZNHHSA-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
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
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
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
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain1q6y Chain A Residue 500 [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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PDB1q6y Structure of Escherichia coli YfdW, a type III CoA transferase.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		V18 Q19 S20 R40 L74 N75 T76 K77 N98 F99 H100 M107 I126 K139 A140 Y141 D171 M202
Binding residue
(residue number reindexed from 1)		V16 Q17 S18 R38 L72 N73 T74 K75 N96 F97 H98 M105 I124 K137 A138 Y139 D169 M200
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 E142 D171 G250 G251
Catalytic site (residue number reindexed from 1) Q17 E140 D169 G248 G249
Enzyme Commision number 2.8.3.16: formyl-CoA transferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008410 CoA-transferase activity
GO:0016740 transferase activity
GO:0033608 formyl-CoA transferase activity
Biological Process
GO:0033611 oxalate catabolic process
GO:0071468 cellular response to acidic pH

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1q6y, PDBe:1q6y, PDBj:1q6y
PDBsum1q6y
PubMed14993676
UniProtP69902|FCTA_ECOLI Formyl-CoA:oxalate CoA-transferase (Gene Name=frc)

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