Structure of PDB 8ptf Chain A Binding Site BS01

Receptor Information
>8ptf Chain A (length=342) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESNGDVFETGTAEMYILSEGLFNQNNSSLARYSFNRQRCTNNYFSANNQR
GLGDTANDIAIYGNKIYVVVNVSSTVEVIDFPTGKSIRQISMLRDNGSSR
QPRAIAFDKDKAYICSYDGTVARIDTTSLEIEEIVTVGRNAEDICVQNGK
LYVSNSGGLDYSGPGVDTTVSVIDITTFKETKKIEVGPNPGKILPGLEEA
VYVVTRGTDIEAGDYHLVKIDSRTDAVAITYDEKVLSFAIDGPIAYLYTY
DYQTKDSANKVFDLNAGTVIRDNFITDGTAIQTPFSIQLNPFSGNIYITE
AYNYTVKGDVLCFNQQGQLQYRLNDIGLNPNTVVFSDKASQN
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 chain8ptf Chain A 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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PDB8ptf The surface-exposed lipo-protein of BtuG1 in complex with cyanocobinamide.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E40 G41 L42 F43 T76 R124 G179 L180 Y182 V187 N210 I231 Y273 Y325 N350
Binding residue
(residue number reindexed from 1)		E19 G20 L21 F22 T55 R103 G158 L159 Y161 V166 N189 I210 Y252 Y304 N329
Annotation score4
External links