Structure of PDB 7biz Chain A Binding Site BS01

Receptor Information
>7biz Chain A (length=478) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPPVISLALPSQGLKVVRNTDYTFTPDIQHSDVEGFKIEWVREGKIVSTE
NTYTFNEKELGVYTVTINASNIDGTTTKDVSVEVVETMPYVVKFPTPSYL
QTSTDRYTFADRPVFLRPLLEYFDNPRFEWSVDGQVMEGEVERMFKFTPS
APGEYTVSCTVSEDTPTEKISRNIDKGKTAVTATVKVVCVDKKEQDGFRA
SGSSKLWNKVYEYTPAPGQFINETSTIGGMTGNETSPEAAVAWATQRLKD
KLHVSLGSFGGYIIVGFDHSIPNSGNQYDFCVQGNAFDGSSEPGIVWVMQ
DINGNGLPDDEWYELKGSEAGKEETIQNFEVTYYRPEGKKMDVQWISSDG
RNGWVDYLSAYHTQDYYYPAWISENSYTLTGTCLAARNTQDSQTGYWDNQ
SYDWGYVDNFGNDQIEGGSTVDGSGQRNGFKISNAIHADGTEANLQYIDF
IKIQCGVLAKSGWLGEVSTEVFSFEDLT
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 chain7biz Chain A Residue 701 [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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PDB7biz Gut Commensal Bacteroidetes Encode a Novel Class of Vitamin B 12 -Binding Proteins.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		Q333 F334 H367 N399 F401 G403 E406 Y475 H476 Y510 W511 V535 D536 W577 L578 E584
Binding residue
(residue number reindexed from 1)		Q219 F220 H253 N285 F287 G289 E292 Y361 H362 Y396 W397 V421 D422 W463 L464 E470
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links