Structure of PDB 7orz Chain A Binding Site BS01

Receptor Information
>7orz Chain A (length=337) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELQEHCSLKPYNTFGIDVRARLLAHARDEADVREALALARERGLPLLVI
GGGSNLLLTRDVEALVLRMASQGRRIVSDAADSVLVEAEAGEAWDPFVQW
SLERGLAGLENLSLIPGTVGAAPMQNIGAYGVELKDVFDSLTALDRQDGT
LREFDRQACRFGYRDSLFKQEPDRWLILRVRLRLTRRERLHLDYGPVRQR
LEEEGIASPTARDVSRVICAIRREKLPDPAVLGNAGSFFKNPLVDATQAE
RLRQAFPDLVGYPQADGRLKLAAGWLIDKGGWKGFRDGPVGVHAQQALVL
VNHGGATGAQVRALAERIQEDVRRRFGVELEPEPNLY
Ligand information
Ligand ID0IM
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeySMPJBTIFNUUWGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
FormulaC11 H7 F3 N2 O2
Name1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
ChEMBLCHEMBL1540706
DrugBank
ZINCZINC000000057710
PDB chain7orz Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7orz Discovery of Novel Inhibitors of Uridine Diphosphate- N -Acetylenolpyruvylglucosamine Reductase (MurB) from Pseudomonas aeruginosa , an Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A131 Y132 L228 G238 S239 V301
Binding residue
(residue number reindexed from 1)		A129 Y130 L226 G236 S237 V299
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.98: UDP-N-acetylmuramate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008762 UDP-N-acetylmuramate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7orz, PDBe:7orz, PDBj:7orz
PDBsum7orz
PubMed35080396
UniProtQ9HZM7|MURB_PSEAE UDP-N-acetylenolpyruvoylglucosamine reductase (Gene Name=murB)

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