Structure of PDB 8okv Chain B Binding Site BS01

Receptor Information
>8okv Chain B (length=330) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHPFRATGDGLFIMNEGNFQYGNATLSYYDPETKKVENEIFYRANAM
KLGDVAQSMIVRDTIGWVVVNNSHVIFAISTNTFKEVGRITGLTSPRYIH
FISDEKAYITQIWDYRIFIVNPKTYQITGYIECPDMTMETGSTEQMVQYG
KYVYVNCWSYQNRILKIDTTTDKVVDQLTVGIQPTSLVMDKNFKMWTITD
GGYKGSPYGYEEPSLYRIDAETFKIEKQFKFQLGDAPSEVQLNGAGDELY
WINKDIWRMSVDEERVPVRPFLKYRDTKYYGLTVSPKNGDVYVADAIDYQ
QQGMIYRYTEDGELVDEFYVGIIPGAFCWK
Ligand information
Ligand IDCNC
InChIInChI=1S/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
InChIKeySYZBZQWSWIJYAR-UVKKECPRSA-M
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3CCC(N)=O)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO)n7cnc8cc(C)c(C)cc78
CACTVS 3.385C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
ACDLabs 12.01NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
OpenEye OEToolkits 2.0.7Cc1cc2c(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[C@]6([C@@]([C@@H](C7=[N]6[Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H]1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
FormulaC63 H89 Co N14 O14 P
NameCYANOCOBALAMIN
ChEMBL
DrugBank
ZINC
PDB chain8okv Chain B Residue 401 [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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PDB8okv BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E44 G45 F47 V80 N96 R122 W138 W183 S184 Y185 Q208 Y228 Y305 Y324 I348
Binding residue
(residue number reindexed from 1)		E19 G20 F22 V55 N71 R97 W113 W158 S159 Y160 Q183 Y203 Y280 Y299 I323
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links