Structure of PDB 6h96 Chain A Binding Site BS01

Receptor Information

>6h96 Chain A (length=213) Species: 571 (Klebsiella oxytoca)

KMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMDERCPADEPRA
IALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFIT
RAFAESKLAIWARYLNDEELAFTRQHYFDRLMEWPALVADLHRACREKRD
PASPGGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSE
VLSWLQQAIGVMM

Ligand information

• Ligand ID: FWE
• InChI: InChI=1S/C44H38N6O12/c1-22(20-23-4-14-28(51)15-5-23)39(54)46-26-10-6-24(7-11-26)41(56)49-33-21-34(45)50(43(33)58)27-12-8-25(9-13-27)40(55)47-31-18-16-29(35(52)37(31)61-2)42(57)48-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-21,33,51-53H,45H2,1-3H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H,59,60)/b22-20+/t33-/m0/s1
• InChIKey: VHKFIJVTNPVMBS-QCKJEFJWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC3C=C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N
  CACTVS 3.385: COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O
  CACTVS 3.385: COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O
  OpenEye OEToolkits 2.0.6: C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@H]3C=C(N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O)N
• Formula: C44 H38 N6 O12
• PDB chain: 6h96 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6h96 Adaptation of a Bacterial Multidrug Resistance System Revealed by the Structure and Function of AlbA.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): W27 L60 L71 N75 H78 I95 T99 L130 M131 W133 P134 V137 W162 R181 M184 G193 T194
• Binding residue (residue number reindexed from 1): W28 L61 L72 N76 H79 I96 T100 L131 M132 W134 P135 V138 W163 R182 M185 G194 T195
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.68,Kd=2.1nM

External links

• PDB: RCSB:6h96, PDBe:6h96, PDBj:6h96
• PDBsum: 6h96
• PubMed: 30422653
• UniProt: Q8KRS7