Structure of PDB 1vgq Chain B Binding Site BS01

Receptor Information
>1vgq Chain B (length=427) Species: 847 (Oxalobacter formigenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKPLDGINVLDFTHVQAGPACTQMMGFLGANVIKIERRGSGDMTRGWLQD
KPNVDSLYFTMFNCNKRSIELDMKTPEGKELLEQMIKKADVMVENFGPGA
LDRMGFTWEYIQELNPRVILASVKGYAEGHANEHLKVYENVAQCSGGAAA
TTGFWDGPPTVSGAALGASNSGMHLMIGILAALEIRHKTGRGQKVAVAMQ
DAVLNLVRIKLRDQQRLERTGILAEYPQAQPNFAFDRDGNPLSFDNITSV
PRGGNAGGGGQPGWMLKCKGWETDADSYVYFTIAANMWPQICDMIDKPEW
KDDPAYNTFEGRVDKLMDIFSFIETKFADKDKFEVTEWAAQYGIPCGPVM
SMKELAHDPSLQKVGTVVEVVDEIRGNHLTVGAPFKFSGFQPEITRAPLL
GEHTDEVLKELGLDDAKIKELHAKQVV
Ligand information
Ligand IDCAO
InChIInChI=1S/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,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
InChIKeyHWMGJMKHOJKGLQ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCSO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)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)NCCSO
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)NCCSO)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)NCCSO)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)NCCSO
FormulaC21 H36 N7 O17 P3 S
NameOXIDIZED COENZYME A
ChEMBL
DrugBankDB01846
ZINCZINC000098208732
PDB chain1vgq Chain B Residue 1429 [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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PDB1vgq Kinetic and mechanistic characterization of the formyl-CoA transferase from Oxalobacter formigenes
Resolution2.13 Å
Binding residue
(original residue number in PDB)		H15 V16 Q17 A18 R38 M74 K75 N96 F97 G98 A101 R104 V124 K137 V138 M200
Binding residue
(residue number reindexed from 1)		H14 V15 Q16 A17 R37 M73 K74 N95 F96 G97 A100 R103 V123 K136 V137 M199
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Q17 E140 A169 G260 G261
Catalytic site (residue number reindexed from 1) Q16 E139 A168 G259 G260
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
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1vgq, PDBe:1vgq, PDBj:1vgq
PDBsum1vgq
PubMed15213226
UniProtO06644|FCTA_OXAFO Formyl-CoA:oxalate CoA-transferase (Gene Name=frc)

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