Structure of PDB 6wf7 Chain A Binding Site BS02

Receptor Information
>6wf7 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 IDMCA
InChIInChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1
InChIKeyMZFOKIKEPGUZEN-AGCMQPJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(O)C(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
OpenEye OEToolkits 1.5.0CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC25 H40 N7 O19 P3 S
NameMETHYLMALONYL-COENZYME A
ChEMBL
DrugBankDB04045
ZINCZINC000008551337
PDB chain6wf7 Chain A Residue 205 [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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PDB6wf7 Substrate Enolate Intermediate and Mimic Captured in the Active Site of Streptomyces coelicolor Methylmalonyl-CoA Epimerase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Q39 Q60 A70 W74 H83 H84 L107 G114 S115 I120 F122 P125 K126 L132 E134
Binding residue
(residue number reindexed from 1)		Q39 Q60 A70 W74 H83 H84 L107 G114 S115 I120 F122 P125 K126 L132 E134
Annotation score4
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
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Biological Process
External links
PDB RCSB:6wf7, PDBe:6wf7, PDBj:6wf7
PDBsum6wf7
PubMed34856049
UniProtQ9L2C2

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