Structure of PDB 4mz1 Chain A Binding Site BS02

Receptor Information
>4mz1 Chain A (length=354) Species: 192222 (Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMKIVKRALTFEDVLLRPGYSEVLPKEVKIHTKLTKNITLNMPLISAAMD
TVTEHRAAIMMARLGGLGVIHKNMDIASQVREVKRVKKSKEYPDANKDNF
GRLRVGAAIGVGQMDRVDALVEAGVDVVVLDSAHGHSKGIIDTVKAIKAK
YPNLDLIAGNIATAAAAKALCEAGVDAVKVGIGPGSICTTRIVSGVGVPQ
ISAIDECVEEANKFGVPVIADGGIKYSGDIAKALAVGASSVMIGSLLAGT
DESPGELFTYQGRQYKSYRGMGSLGAMQKLVPEGIEGRVPYVGSIRSVVH
QLLGGLRSSMGYVGAKDIEDFQKRAEFVEITTAGLKESHVHDVTITHEAP
NYKV
Ligand information
Ligand ID2F1
InChIInChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)
InChIKeyUILINQCNOUGMOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
ACDLabs 12.01Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2
OpenEye OEToolkits 1.7.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
FormulaC19 H21 Br N2 O
Name1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
ChEMBLCHEMBL2178647
DrugBank
ZINC
PDB chain4mz1 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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PDB4mz1 Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound P12
Resolution2.3991 Å
Binding residue
(original residue number in PDB)		A246 G385 M390 E411
Binding residue
(residue number reindexed from 1)		A133 G272 M277 E283
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4mz1, PDBe:4mz1, PDBj:4mz1
PDBsum4mz1
PubMed
UniProtQ0P9J4

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