Structure of PDB 4fo4 Chain B Binding Site BS01

Receptor Information
>4fo4 Chain B (length=346) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHMLRIAKEALTFDDVLLVPAHSTVLPNTADLRTRLTKNIALNIPMVSAS
MDTVTEARLAIALAQEGGIGFIHKNMSIEQQAAQVHQVKISGGLRVGAAV
GAAPGNEERVKALVEAGVDVLLIDSSHGHSEGVLQRIRETRAAYPHLEII
GGNVATAEGARALIEAGVSAVKVGIGPGSICTTRIVTGVGVPQITAIADA
AGVANEYGIPVIADGGIRFSGDISKAIAAGASCVMVGSMFAGTEEAPGEV
ILYQGRSYKAYRGMGSLGAMSKLVPEGIEGRIAYKGHLKEIIHQQMGGLR
SCMGLTGSATVEDLRTKAQFVRISGAGMKESHVHDVQITKEAPNYR
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 chain4fo4 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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PDB4fo4 Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant, complexed with IMP and mycophenolic acid.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		M51 G304 S305 I306 C307 D340 G342 S364 Y387 G389 M390 G391 E417
Binding residue
(residue number reindexed from 1)		M51 G178 S179 I180 C181 D214 G216 S238 Y261 G263 M264 G265 E276
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
View graph for
Biological Process
External links
PDB RCSB:4fo4, PDBe:4fo4, PDBj:4fo4
PDBsum4fo4
PubMed
UniProtQ9KTW3

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