Structure of PDB 4mz8 Chain C Binding Site BS01

Receptor Information
>4mz8 Chain C (length=349) 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]
KRALTFEDVLLRPGYSEVLPKEVKIHTKLTKNITLNMPLISAAMDTVTEH
RAAIMMARLGGLGVIHKNMDIASQVREVKRVKKSESEYPDANKDNFGRLR
VGAAIGVGQMDRVDALVEAGVDVVVLDSAHGHSKGIIDTVKAIKAKYPNL
DLIAGNIATAAAAKALCEAGVDAVKVGIGPGSICTTRIVSGVGVPQISAI
DECVEEANKFGVPVIADGGIKYSGDIAKALAVGASSVMIGSLLAGTDESP
GELFTYQGRQYKSYRGMGSLGAMQLVPEGIEGRVPYVGSIRSVVHQLLGG
LRSSMGYVGAKDIEDFQKRAEFVEITTAGLKESHVHDVTITHEAPNYKV
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain4mz8 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mz8 Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound C91
Resolution2.5004 Å
Binding residue
(original residue number in PDB)		M48 G298 S299 I300 C301 D334 Y381 G383 M384 G385 E411 G412
Binding residue
(residue number reindexed from 1)		M44 G181 S182 I183 C184 D217 Y264 G266 M267 G268 E278 G279
Annotation score4
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4mz8, PDBe:4mz8, PDBj:4mz8
PDBsum4mz8
PubMed
UniProtQ0P9J4

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