Structure of PDB 7req Chain D Binding Site BS01

Receptor Information
>7req Chain D (length=623) Species: 1752 (Propionibacterium freudenreichii subsp. shermanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPTTLSLAGDFPKATEEQWEREVEKVLNRGRPPEKQLTFAECLKRLTVH
TVDGIDIVPMYRPKDAPKKLGYPGVAPFTRGTTVRNGDMDAWDVRALHED
PDEKFTRKAILEGLERGVTSLLLRVDPDAIAPEHLDEVLSDVLLEMTKVE
VFSRYDQGAAAEALVSVYERSDKPAKDLALNLGLDPIGFAALQGTEPDLT
VLGDWVRRLAKFSPDSRAVTIDANIYHNAGAGDVAELAWALATGAEYVRA
LVEQGFTATEAFDTINFRVTATHDQFLTIARLRALREAWARIGEVFGVDE
DKRGARQNAITSWRELTREDPYVNILRGSIATFSASVGGAESITTLPFTQ
ALGLPEDDFPLRIARNTGIVLAEEVNIGRVNDPAGGSYYVESLTRSLADA
AWKEFQEVEKLGGMSKAVMTEHVTKVLDACNAERAKRLANRKQPITAVSE
FPMIGARSIETKPFPAAPARKGLAWHRDSEVFEQLMDRSTSVSERPKVFL
ACLGTRRDFGGREGFSSPVWHIAGIDTPQVEGGTTAEIVEAFKKSGAQVA
DLCSSAKVYAQQGLEVAKALKAAGAKALYLSGAFKEFGDDAAEAEKLIDG
RLFMGMDVVDTLSSTLDILGVAK
Ligand information
Ligand ID2CP
InChIInChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
InChIKeyYLEVKEKTOJAHCY-UQCJFRAESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](CSCCNC(=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)C(=O)O
CACTVS 3.341C[CH](CSCCNC(=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)C(O)=O
OpenEye OEToolkits 1.5.0CC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)O
CACTVS 3.341C[C@@H](CSCCNC(=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)C(O)=O
ACDLabs 10.04O=C(O)C(C)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC25 H42 N7 O18 P3 S
Name2-CARBOXYPROPYL-COENZYME A
ChEMBL
DrugBankDB03117
ZINCZINC000195757956
PDB chain7req Chain C Residue 2801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7req Crystal structure of substrate complexes of methylmalonyl-CoA mutase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V42 R45
Binding residue
(residue number reindexed from 1)		V27 R30
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L112 N239 I240 E601 D605 A607
Catalytic site (residue number reindexed from 1) L97 N224 I225 E586 D590 A592
Enzyme Commision number 5.4.99.2: methylmalonyl-CoA mutase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004494 methylmalonyl-CoA mutase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0016866 intramolecular transferase activity
GO:0031419 cobalamin binding
GO:0046872 metal ion binding
Biological Process
GO:0019652 lactate fermentation to propionate and acetate
GO:0019678 propionate metabolic process, methylmalonyl pathway
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:7req, PDBe:7req, PDBj:7req
PDBsum7req
PubMed10387043
UniProtP11652|MUTA_PROFR Methylmalonyl-CoA mutase small subunit (Gene Name=mutA)

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