Structure of PDB 8puj Chain A Binding Site BS01

Receptor Information
>8puj Chain A (length=322) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATGDGLFIMNEGNFQYGNATLSYYDPETKKVENEIFYRANAMKLGDVAQS
MIVRDTIGWVVVNNSHVIFAISTNTFKEVGRITGLTSPRYIHFISDEKAY
ITQIWDYRIFIVNPKTYQITGYIECPDMTMETGSTEQMVQYGKYVYVNCW
SYQNRILKIDTTTDKVVDQLTVGIQPTSLVMDKNFKMWTITDGGYKGSPY
GYEEPSLYRIDAETFKIEKQFKFQLGDAPSEVQLNGAGDELYWINKDIWR
MSVDEERVPVRPFLKYRDTKYYGLTVSPKNGDVYVADAIDYQQQGMIYRY
TEDGELVDEFYVGIIPGAFCWK
Ligand information
Ligand IDCBY
InChIInChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1
InChIKeyGFVWZOGCSKVPRA-JFYQDRLCSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C2[C@@]([C@@H](C3=[N]2[Co+2]45[N-]6[C@H]([C@@H]([C@@](C6=C(C7=[N]4C(=C3)C([C@@H]7CCC(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@@]8([N]5=C1[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N
OpenEye OEToolkits 2.0.7CC1=C2C(C(C3[N-]2[Co+2]45[N]6=C1C(C(C6=CC7=[N]4C(=C(C8=[N]5C3(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)O
CACTVS 3.385[Co++].C[CH](O)CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[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
CACTVS 3.385[Co++].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[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
FormulaC48 H72 Co N11 O8
NameCOB(II)INAMIDE
ChEMBL
DrugBank
ZINC
PDB chain8puj Chain A Residue 402 [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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PDB8puj The surface-exposed lipo-protein of BtuG3 in complex with cyanocobinamide.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E30 R108 W124 W169 S170 Y171 Y214 Y291 Y310
Binding residue
(residue number reindexed from 1)		E11 R89 W105 W150 S151 Y152 Y195 Y272 Y291
Annotation score4
External links