Structure of PDB 4xtd Chain A Binding Site BS01

Receptor Information
>4xtd Chain A (length=377) Species: 284811 (Eremothecium gossypii ATCC 10895) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYRDAATALEHLATYAEKDGLSVEQLMGGLTYNDFLVLPGKIDFPSSEVV
LSSRLTKKITLNAPFVSSPMDTVTEADMAIHMALLGGIGIIHHNCTAEEQ
AEMVRRVKKYENPLASKSADTKQLLCGAAIGTIDADRQRLAMLVEAGLDV
VVLDSSQGNSVFQINMIKWIKETFPDLQVIAGNVVTREQAASLIHAGADG
LRIGMGSGSICITQEVMACGRPQGTAVYNVTQFANQFGVPCIADGGVQNI
GHITKAIALGASTVMMGGMLAGTTESPGEYFFRGKRLKTYRGMGSIDAMQ
KLVAQGVTGSVIDKGSIKKYIPYLYNGLQHSCQDIGVRSLVEFREKVDSG
SVRFEFRTPSAQLEGGVHNLHSYERLF
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 chain4xtd Chain A Residue 601 [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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PDB4xtd Increased riboflavin production by manipulation of inosine 5'-monophosphate dehydrogenase in Ashbya gossypii.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		S74 M76 R325 G331 S332 I333 C334 D367 G390 G391 Y414 G416 M417 G418
Binding residue
(residue number reindexed from 1)		S68 M70 R202 G208 S209 I210 C211 D244 G267 G268 Y290 G292 M293 G294
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:4xtd, PDBe:4xtd, PDBj:4xtd
PDBsum4xtd
PubMed26150243
UniProtQ756Z6

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