Structure of PDB 1req Chain D Binding Site BS01

Receptor Information
>1req Chain D (length=622) Species: 1752 (Propionibacterium freudenreichii subsp. shermanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPTTLSLAGDFPKATEEQWEREVEKVLNRGRPPEKQLTFAECLKRLTVHT
VDGIDIVPMYRPKDAPKKLGYPGVAPFTRGTTVRNGDMDAWDVRALHEDP
DEKFTRKAILEGLERGVTSLLLRVDPDAIAPEHLDEVLSDVLLEMTKVEV
FSRYDQGAAAEALVSVYERSDKPAKDLALNLGLDPIGFAALQGTEPDLTV
LGDWVRRLAKFSPDSRAVTIDANIYHNAGAGDVAELAWALATGAEYVRAL
VEQGFTATEAFDTINFRVTATHDQFLTIARLRALREAWARIGEVFGVDED
KRGARQNAITSWRELTREDPYVNILRGSIATFSASVGGAESITTLPFTQA
LGLPEDDFPLRIARNTGIVLAEEVNIGRVNDPAGGSYYVESLTRSLADAA
WKEFQEVEKLGGMSKAVMTEHVTKVLDACNAERAKRLANRKQPITAVSEF
PMIGARSIETKPFPAAPARKGLAWHRDSEVFEQLMDRSTSVSERPKVFLA
CLGTRRDFGGREGFSSPVWHIAGIDTPQVEGGTTAEIVEAFKKSGAQVAD
LCSSAKVYAQQGLEVAKALKAAGAKALYLSGAFKEFGDDAAEAEKLIDGR
LFMGMDVVDTLSSTLDILGVAK
Ligand information
Ligand IDDCA
InChIInChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)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/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(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
InChIKeyILWZMFJBPIYQKW-IBOSZNHHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC(=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(NCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0CCNC(=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
CACTVS 3.341CCNC(=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 1.5.0CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC21 H36 N7 O16 P3
NameDESULFO-COENZYME A
ChEMBL
DrugBankDB01829
ZINCZINC000085433024
PDB chain1req Chain C Residue 801 [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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PDB1req How coenzyme B12 radicals are generated: the crystal structure of methylmalonyl-coenzyme A mutase at 2 A resolution.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V42 R45
Binding residue
(residue number reindexed from 1)		V26 R29
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L112 N239 I240 E601 D605 A607
Catalytic site (residue number reindexed from 1) L96 N223 I224 E585 D589 A591
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1req, PDBe:1req, PDBj:1req
PDBsum1req
PubMed8805541
UniProtP11652|MUTA_PROFR Methylmalonyl-CoA mutase small subunit (Gene Name=mutA)

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