Structure of PDB 6et8 Chain A Binding Site BS01

Receptor Information
>6et8 Chain A (length=215) Species: 571 (Klebsiella oxytoca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRA
IALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFIT
RAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRD
PASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSE
VLSWLQQAIGVMMRQ
Ligand information
Ligand IDBWH
InChIInChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)/b23-22+/t34-/m0/s1
InChIKeyNZSWNNDHPOTJNH-VEJILBAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)C(/C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O
OpenEye OEToolkits 2.0.6CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC(CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O
CACTVS 3.385COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](CC#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)C(O)=O
OpenEye OEToolkits 2.0.6C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@@H](CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O
FormulaC44 H38 N6 O12
Namealbicidin
ChEMBLCHEMBL5281137
DrugBank
ZINC
PDB chain6et8 Chain A Residue 301 [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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PDB6et8 Molecular insights into antibiotic resistance - how a binding protein traps albicidin.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y2 F16 W27 L60 L71 N75 H78 T88 I95 T99 L130 M131 W133 P134 V137 W162 Y169 R181 M191 G193 T194
Binding residue
(residue number reindexed from 1)		Y3 F17 W28 L61 L72 N76 H79 T89 I96 T100 L131 M132 W134 P135 V138 W163 Y170 R182 M192 G194 T195
Annotation score1
Binding affinityMOAD: Kd=5.6nM
PDBbind-CN: -logKd/Ki=8.25,Kd=5.6nM
Enzymatic activity
Enzyme Commision number ?
External links