Structure of PDB 7tza Chain A Binding Site BS03

Receptor Information
>7tza Chain A (length=296) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELV
WADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQ
AWKSESAVRVVERLNRQLLRQRLPEACAWDALPVRAVADGEWLELGPRHR
LQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEA
YLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLW
RQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQ
Ligand information
Ligand IDKYX
InChIInChI=1S/C20H23N5O2/c1-20(2,3)12-21-19(27)24-15-9-7-14(8-10-15)23-18(26)16-6-4-5-13-11-22-25-17(13)16/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26)(H2,21,24,27)
InChIKeyRKYDKVAEPCHCFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)CNC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1
OpenEye OEToolkits 2.0.7CC(C)(C)CNC(=O)Nc1ccc(cc1)NC(=O)c2cccc3c2[nH]nc3
ACDLabs 12.01CC(C)(C)CNC(=O)Nc1ccc(cc1)NC(=O)c1cccc2cn[NH]c12
FormulaC20 H23 N5 O2
NameN-{4-[(2,2-dimethylpropyl)carbamamido]phenyl}-1H-indazole-7-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7tza Chain A Residue 503 [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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PDB7tza The PqsE Active Site as a Target for Small Molecule Antimicrobial Agents against Pseudomonas aeruginosa.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H71 Y72 D73 A105 V108 L112 E182 L193 F195 H221 L277 L281 H282 S285
Binding residue
(residue number reindexed from 1)		H73 Y74 D75 A107 V110 L114 E182 L193 F195 H221 L277 L281 H282 S285
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7tza, PDBe:7tza, PDBj:7tza
PDBsum7tza
PubMed35985643
UniProtA0A0H2Z6F6

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