Structure of PDB 6req Chain C Binding Site BS01

Receptor Information
>6req Chain C (length=727) Species: 1752 (Propionibacterium freudenreichii subsp. shermanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLPRFDSVDLGNAPVPADAARRFEELAAKAGTGEAWETAEQIPVGTLFN
EDVYKDMDWLDTYAGIPPFVHGPYATMYAFRPWTIRQYAGFSTAKESNAF
YRRNLAAGQKGLSVAFDLPTHRGYDSDNPRVAGDVGMAGVAIDSIYDMRE
LFAGIPLDQMSVSMTMNGAVLPILALYVVTAEEQGVKPEQLAGTIQNDIL
KEFMVRNTYIYPPQPSMRIISEIFAYTSANMPKWNSISISGYHMQEAGAT
ADIEMAYTLADGVDYIRAGESVGLNVDQFAPRLSFFWGIGMNFFMEVAKL
RAARMLWAKLVHQFGPKNPKSMSLRTHSQTSGWSLTAQDVYNNVVRTCIE
AMAATQGHTQSLHTNSLDEAIALPTDFSARIARNTQLFLQQESGTTRVID
PWSGSAYVEELTWDLARKAWGHIQEVEKVGGMAKAIEKGIPKMRIEEAAA
RTQARIDSGRQPLIGVNKYRLEHEPPLDVLKVDNSTVLAEQKAKLVKLRA
ERDPEKVKAALDKITWAAGNPDDKDPDRNLLKLCIDAGRAMATVGEMSDA
LEKVFGRYTAQIRTISGVYSKEVKNTPEVEEARELVEEFEQAEGRRPRIL
LAKMGQDGHDRGQKVIATAYADLGFDVDVGPLFQTPEETARQAVEADVHV
VGVSSLAGGHLTLVPALRKELDKLGRPDILITVGGVIPEQDFDELRKDGA
VEIYTPGTVIPESAISLVKKLRASLDA
Ligand information
Ligand ID3CP
InChIInChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(33)27-7-9-54-8-3-4-16(34)35)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,33)(H,28,38)(H,34,35)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyPDZSKLWSGCQECH-CITAKDKDSA-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)NCCSCCCC(=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)NCCSCCCC(=O)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)NCCSCCCC(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)NCCSCCCC(O)=O
ACDLabs 10.04O=C(O)CCCSCCNC(=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
Name3-CARBOXYPROPYL-COENZYME A
ChEMBL
DrugBank
ZINCZINC000195757953
PDB chain6req Chain C Residue 2801 [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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PDB6req Crystal structure of substrate complexes of methylmalonyl-CoA mutase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y75 M78 F81 R82 T85 R87 Y89 S164 T166 T195 R207 N236 H244 R283 S285 F287 H328 Q330 Q361 S362
Binding residue
(residue number reindexed from 1)		Y74 M77 F80 R81 T84 R86 Y88 S163 T165 T194 R206 N235 H243 R282 S284 F286 H327 Q329 Q360 S361
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y89 Y243 H244 K604 D608 H610
Catalytic site (residue number reindexed from 1) Y88 Y242 H243 K603 D607 H609
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: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:6req, PDBe:6req, PDBj:6req
PDBsum6req
PubMed10387043
UniProtP11653|MUTB_PROFR Methylmalonyl-CoA mutase large subunit (Gene Name=mutB)

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