Structure of PDB 8bb0 Chain B Binding Site BS01

Receptor Information
>8bb0 Chain B (length=321) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASGLFITNEGNFQYSNATLSYYDPATCEVENEVFYRANGFKLGDVAQSMV
IRDGIGWIVVNNSHVIFAIDINTFKEVGRITGFTSPRYIHFLSDEKAYVT
QIWDYRIFIINPKTYEITGYIECPDMDMESGSTEQMVQYGKYVYVNCWSY
QNRILKIDTETDKVVDELTIGIQPTSLVMDKYNKMWTITDGGYEGSPYGY
EAPSLYRIDAETFTVEKQFKFKLGDWPSEVQLNGTRDTLYWINNDIWRMP
VEADRVPVRPFLEFRDTKYYGLTVNPNNGEVYVADAIDYQQQGIVYRYSP
QGKLIDEFYVGIIPGAFCWKL
Ligand information
Ligand IDI2A
InChIInChI=1S/C62H88N13O14P.Co.H2O/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;;/h12,15,20-21,23,28,31,34-37,41,52-53,56-57,76,84H,13-14,16-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/b15-12+;;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeySBWCGMJXGBIRKS-WOMLWXGFSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7C8C(C(C7=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6C8(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1C=CC(=O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)(CCC(=O)NCC(OP(=O)(OC1C(OC3C1O)CO)O)C)C)CC(=O)N)O
CACTVS 3.370C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3[N]4[Co]|5|6(O)(|n7cn([CH]8O[CH](CO)[CH](O[P](O)(=O)O1)[CH]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11N|5=C([CH](CCC(N)=O)C%11(C)C)C(=C24)C)[CH](C=CC(N)=O)[C](C)(CC(N)=O)C%10=C(C)C%12=N|6[C]3(C)[C](C)(CC(N)=O)[CH]%12CCC(N)=O
CACTVS 3.370C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3[N@@]4[Co]|5|6(O)(|n7cn([C@H]8O[C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11N|5=C([C@@H](CCC(N)=O)C%11(C)C)C(=C24)C)[C@@H](\C=C\C(N)=O)[C@](C)(CC(N)=O)C%10=C(C)C%12=N|6[C@]3(C)[C@@](C)(CC(N)=O)[C@@H]%12CCC(N)=O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7[C@@H]8[C@@H]([C@](C7=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6[C@@]8([C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]1/C=C/C(=O)N)(C)CC(=O)N)C([C@@H]9CCC(=O)N)(C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]1[C@H](O[C@H]3[C@@H]1O)CO)O)C)C)CC(=O)N)O
FormulaC62 H88 Co N13 O15 P
NameHydroxocobalamin
ChEMBL
DrugBank
ZINC
PDB chain8bb0 Chain B Residue 418 [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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PDB8bb0 The surface-exposed lipo-protein of BtuG2 in complex with hydroxycobinamide.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E10 G11 F13 Q48 N62 R88 W104 W149 S150 Y151 Q174 Y194 Y271 Y290 Q291
Binding residue
(residue number reindexed from 1)		E9 G10 F12 Q47 N61 R87 W103 W148 S149 Y150 Q173 Y193 Y270 Y289 Q290
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links