Structure of PDB 5ujc Chain A Binding Site BS01

Receptor Information
>5ujc Chain A (length=267) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMSHAESIKRVVDQKLSSHEGFESHMFKIGSYNEAVGESSPFALPYDDST
MALLILSTPDMFDVAFRKWVVQKTMDFGSFDEVCEMVSSPIQSFLEDRLE
IMSEKLRKVEENFEILHDYSMTPQRRPKILMQTCGHVAGAAFYYQPCHFQ
EDGVTWPPAGRMGPNLKFIGLSLHPIYGGHFAFRSVLIFPNVKIPEFCEK
EPRPILTASEDVRTALEKFNYNWKDSGFRDFGNPTRRYSTTQMEFFGRPV
AERWEVLRPWVENLYFQ
Ligand information
Ligand IDCOB
InChIInChI=1S/C62H88N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q;;+1/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,41-,52-,53-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeyBMOGZGJBQIUQJG-BYLSPCLQSA-N
SMILES
SoftwareSMILES
Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5=[N-]6C4=C(C7=[N]8[Co+2]69([N]1=C(C=C8C([C@@H]7CCC(=O)N)(C)C)[C@H]([C@](C1=C(C1=[N]9[C@@]5([C@@]([C@@H]1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC(=O)N)C)C)CC(=O)N)C)O
C[Co++]|12|3|N4=C5C=C6N|1=C([CH](CCC(N)=O)C6(C)C)C(=C7[N-]2=C([CH](CC(N)=O)[C]7(C)CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]8[CH](O)[CH](O[CH]8CO)n9cnc%10cc(C)c(C)cc9%10)[C]%11(C)N|3=C([CH](CCC(N)=O)[C]%11(C)CC(N)=O)C(=C4[C](C)(CC(N)=O)[CH]5CCC(N)=O)C)C
OpenEye OEToolkits 1.7.5Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=[N-]6C4=C(C7=[N]8[Co+2]69([N]1=C(C=C8C(C7CCC(=O)N)(C)C)C(C(C1=C(C1=[N]9C5(C(C1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC(=O)N)C)C)CC(=O)N)C)O
C[Co++]|12|3|N4=C5C=C6N|1=C([C@@H](CCC(N)=O)C6(C)C)C(=C7[N@@-]2=C([C@H](CC(N)=O)[C@@]7(C)CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]8[C@@H](O)[C@H](O[C@@H]8CO)n9cnc%10cc(C)c(C)cc9%10)[C@]%11(C)N|3=C([C@@H](CCC(N)=O)[C@]%11(C)CC(N)=O)C(=C4[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C)C
FormulaC63 H91 Co N13 O14 P
NameCO-METHYLCOBALAMIN
ChEMBL
DrugBank
ZINC
PDB chain5ujc Chain A Residue 300 [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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PDB5ujc Coordination chemistry controls the thiol oxidase activity of the B12-trafficking protein CblC.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		A38 V39 F45 D121 I132 L133 M134 Q135 T136 H139 Y146 Q148 L169 K170 I172 L174 S175 F186 F222 N223 W226
Binding residue
(residue number reindexed from 1)		A35 V36 F42 D118 I129 L130 M131 Q132 T133 H136 Y143 Q145 L166 K167 I169 L171 S172 F183 F219 N220 W223
Annotation score2
Enzymatic activity
Enzyme Commision number 1.16.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0031419 cobalamin binding
GO:0032451 demethylase activity
GO:0033787 cyanocobalamin reductase (cyanide-eliminating) (NADP+) activity
GO:0043295 glutathione binding
GO:0071949 FAD binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0009235 cobalamin metabolic process
GO:0070988 demethylation
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:5ujc, PDBe:5ujc, PDBj:5ujc
PDBsum5ujc
PubMed28442570
UniProtQ7Z144|MMAC_CAEEL MMACHC-like protein (Gene Name=cblc-1)

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