Structure of PDB 4mz1 Chain B Binding Site BS02

Receptor Information
>4mz1 Chain B (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 B 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 M384 G385 M390 E411
Binding residue
(residue number reindexed from 1)		A133 M271 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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