Structure of PDB 2cu0 Chain A Binding Site BS01

Receptor Information
>2cu0 Chain A (length=358) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFVEKLEKAIKGYTFDDVLLIPQATEVEPKDVDVSTRITPNVKLNIPILS
AAMDTVTEWEMAVAMAREGGLGVIHRNMGIEEQVEQVKRVKRAEKYKNAV
RDENGELLVAAAVSPFDIKRAIELDKAGVDVIVVDTAHAHNLKAIKSMKE
MRQKVDADFIVGNIANPKAVDDLTFADAVKVGIGPGSICTTRIVAGVGVP
QITAVAMVADRAQEYGLYVIADGGIRYSGDIVKAIAAGADAVMLGNLLAG
TKEAPGKEVIINGRKYKQYRGMGSLGAMMKYMKTRKFVPEGVEGVVPYRG
TVSEVLYQLVGGLKAGMGYVGARNIRELKEKGEFVIITHAGIKESHPHDI
IITNEAPN
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 chain2cu0 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2cu0 Crystal structure of inosine-5'-monophosphate dehydrogenase from Pyrococcus horikoshii OT3
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M55 G298 S299 I300 C301 D334 G336 G357 N358 Y381 G383 M384 G385 E412
Binding residue
(residue number reindexed from 1)		M53 G186 S187 I188 C189 D222 G224 G245 N246 Y269 G271 M272 G273 E290
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2cu0, PDBe:2cu0, PDBj:2cu0
PDBsum2cu0
PubMed
UniProtO58045|IMDH_PYRHO Inosine-5'-monophosphate dehydrogenase (Gene Name=guaB)

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