Structure of PDB 6xbq Chain A Binding Site BS02

Receptor Information
>6xbq Chain A (length=144) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTRIDHIGIACHDLDATVEFYRATYGFEVFHTEVNEEQGVREAMLKIND
TSDGGASYLQLLEPTREDSAVGKWLAKNGEGVHHIAFGTADVDADAADIR
DKGVRVLYDEPRRGSMGSRITFLHPKDCHGVLTELVTSAAVESP
Ligand information
Ligand IDCMX
InChIInChI=1S/C23H38N7O18P3/c1-23(2,18(35)21(36)26-7-5-13(31)25-6-3-4-14(32)33)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChIKeySKRDARVCOPFVCP-GRFIIANRSA-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)NCCCC(=O)O)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)NCCCC(=O)O)O
ACDLabs 10.04O=C(O)CCCNC(=O)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)NCCCC(O)=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)NCCCC(O)=O
FormulaC23 H38 N7 O18 P3
NameCARBOXYMETHYLDETHIA COENZYME *A
ChEMBL
DrugBank
ZINCZINC000098208748
PDB chain6xbq Chain A Residue 204 [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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PDB6xbq Streptomyces coelicolor methylmalonyl-CoA epimerase in complex with carboxy-carba(dethia)-CoA
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Q39 Q60 A70 K73 W74 H83 H84 L107 F122 P125 K126 L132
Binding residue
(residue number reindexed from 1)		Q39 Q60 A70 K73 W74 H83 H84 L107 F122 P125 K126 L132
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H7 E43 Q60 H84 E134
Catalytic site (residue number reindexed from 1) H7 E43 Q60 H84 E134
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004493 methylmalonyl-CoA epimerase activity
GO:0046872 metal ion binding
Biological Process
GO:0046491 L-methylmalonyl-CoA metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xbq, PDBe:6xbq, PDBj:6xbq
PDBsum6xbq
PubMed
UniProtQ9L2C2

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