Structure of PDB 7e61 Chain A Binding Site BS02

Receptor Information
>7e61 Chain A (length=255) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELIKGQALFLELDKKDFLSLKNNDKNIPTFAHPKNQEKILAIFSLPYKN
PPQNTKLIAFYKDKKEEIFIKTLEGNYKSEKLQVENKKIFPPKTIQERIA
KELKEANAIYSSYTPKALFNGAFNIPLNSFITSDFGKARTFNEKVASYHS
GTDFRAATGTPIYAANSGVVKIAKDRYFAGNSVVIDHGFGIYSQYYHLSK
IDVKVGQKIKKGELIGLSGASGRVSGPALHFGILAGGKQVDPLDFVSKFN
AIFQL
Ligand information
Ligand IDHXF
InChIInChI=1S/C18H26N4O6/c1-12(17(26)21-28)19-18(27)15(20-13(2)23)8-9-22(11-16(24)25)10-14-6-4-3-5-7-14/h3-7,12,15,28H,8-11H2,1-2H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)/t12-,15+/m1/s1
InChIKeyMXYZTMJAXMEASS-DOMZBBRYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
CACTVS 3.385C[C@@H](NC(=O)[C@H](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C(=O)NO)NC(=O)C(CCN(Cc1ccccc1)CC(=O)O)NC(=O)C
OpenEye OEToolkits 2.0.7C[C@H](C(=O)NO)NC(=O)[C@H](CCN(Cc1ccccc1)CC(=O)O)NC(=O)C
FormulaC18 H26 N4 O6
Name2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7e61 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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PDB7e61 Structure-based inhibitor design for reshaping bacterial morphology
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K156 R158 S166 Y167 H168 D172 F197 R242 H249
Binding residue
(residue number reindexed from 1)		K137 R139 S147 Y148 H149 D153 F178 R223 H230
Annotation score1
External links