Structure of PDB 6xbt Chain A Binding Site BS03

Receptor Information
>6xbt Chain A (length=140) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTRIDHIGIACHDLDATVEFYRATYGFEVFHTEVNEEQGVREAMLKIND
TSDGGASYLALLEPTREDSAVGKWLAKNGEGVHHIAFGTADVDADAADIR
DKGVRVLYDEPRRGSMGSRITFLHPKDCHGVLTELVTSAA
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 chain6xbt Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xbt Streptomyces coelicolor methylmalonyl-CoA epimerase (Q60A) in complex with 2-nitronate-propionyl-CoA
Resolution1.49 Å
Binding residue
(original residue number in PDB)		Q39 A70 K73 W74 K77 H83 L107 F122 P125 K126 L132
Binding residue
(residue number reindexed from 1)		Q39 A70 K73 W74 K77 H83 L107 F122 P125 K126 L132
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H7 E43 A60 H84 E134
Catalytic site (residue number reindexed from 1) H7 E43 A60 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

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Molecular Function
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Biological Process
External links
PDB RCSB:6xbt, PDBe:6xbt, PDBj:6xbt
PDBsum6xbt
PubMed
UniProtQ9L2C2

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