Structure of PDB 4x3z Chain A Binding Site BS01

Receptor Information
>4x3z Chain A (length=342) 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]
MLRIAKEALTFDDVLLVPAHSTVLPNTADLRTRLTKNIALNIPMVSASMD
TVTEARLAIALAQEGGIGFIHKNMSIEQQAAQVHQVKISGGLRVGAAVGA
APGNEERVKALVEAGVDVLLIDSSHGHSEGVLQRIRETRAAYPHLEIIGG
NVATAEGARALIEAGVSAVKVGIGPGSICTTRIVTGVGVPQITAIADAAG
VANEYGIPVIADGGIRFSGDISKAIAAGASCVMVGSMFAGTEEAPGEVIL
YQGRSYKAYRGMGSLGAMSLVPEGIEGRIAYKGHLKEIIHQQMGGLRSCM
GLTGSATVEDLRTKAQFVRISGAGMKESHVHDVQITKEAPNY
Ligand information
Ligand IDXMP
InChIInChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1
InChIKeyDCTLYFZHFGENCW-UUOKFMHZSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.5.0c1[nH+]c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
ACDLabs 10.04O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23
FormulaC10 H14 N4 O9 P
NameXANTHOSINE-5'-MONOPHOSPHATE;
5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
ChEMBL
DrugBank
ZINC
PDB chain4x3z Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4x3z Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant, in complex with XMP and NAD
Resolution1.62 Å
Binding residue
(original residue number in PDB)		M51 G304 S305 C307 T309 D340 G342 V362 G363 S364 Y387 G389 M390 G391 E417
Binding residue
(residue number reindexed from 1)		M49 G176 S177 C179 T181 D212 G214 V234 G235 S236 Y259 G261 M262 G263 E273
Annotation score2
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:4x3z, PDBe:4x3z, PDBj:4x3z
PDBsum4x3z
PubMed
UniProtQ9KTW3

[Back to BioLiP]