Structure of PDB 1e1c Chain A Binding Site BS02

Receptor Information
>1e1c Chain A (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
KEFMVRNTYIYPPQPSMRIISEIFAYTSANMPKWNSISISGYAMQEAGAT
ADIEMAYTLADGVDYIRAGESVGLNVDQFAPRLSFFWGIGMNFFMEVAKL
RAARMLWAKLVHQFGPKNPKSMSLRTHSQTSGWSLTAQDVYNNVVRTCIE
AMAATQGHTQSLHTNSLDEAIALPTDFSARIARNTQLFLQQESGTTRVID
PWSGSAYVEELTWDLARKAWGHIQEVEKVGGMAKAIEKGIPKMRIEEAAA
RTQARIDSGRQPLIGVNKYRLEHEPPLDVLKVDNSTVLAEQKAKLVKLRA
ERDPEKVKAALDKITWAAGNPDDKDPDRNLLKLCIDAGRAMATVGEMSDA
LEKVFGRYTAQIRTISGVYSKEVKNTPEVEEARELVEEFEQAEGRRPRIL
LAKMGQDGHDRGQKVIATAYADLGFDVDVGPLFQTPEETARQAVEADVHV
VGVSSLAGGHLTLVPALRKELDKLGRPDILITVGGVIPEQDFDELRKDGA
VEIYTPGTVIPESAISLVKKLRASLDA
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 chain1e1c Chain A 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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PDB1e1c Protection of Radical Intermediates at the Active Site of Adenosylcobalamin-Dependent Methylmalonyl-Coa Mutase
Resolution2.62 Å
Binding residue
(original residue number in PDB)		Y75 M78 F81 R82 T85 R87 S114 S164 T166 T195 R283 S285 H328 Q361
Binding residue
(residue number reindexed from 1)		Y74 M77 F80 R81 T84 R86 S113 S163 T165 T194 R282 S284 H327 Q360
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y89 Y243 A244 K604 D608 H610
Catalytic site (residue number reindexed from 1) Y88 Y242 A243 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e1c, PDBe:1e1c, PDBj:1e1c
PDBsum1e1c
PubMed10924114
UniProtP11653|MUTB_PROFR Methylmalonyl-CoA mutase large subunit (Gene Name=mutB)

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