Structure of PDB 4xti Chain B Binding Site BS01

Receptor Information
>4xti Chain B (length=373) Species: 284811 (Eremothecium gossypii ATCC 10895) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTYRDAATALEHLATYAEKDGLSVEQLMGGLTYNDFLVLPGKIDFPSSEV
VLSSRLTKKITLNAPFVSSPMDTVTEADMAIHMALLGGIGIIHHNCTAEE
QAEMVRRVKKYASKSDTKQLLCGAAIGTIDADRQRLAMLVEAGLDVVVLD
SSQGNSVFQINMIKWIKETFPDLQVIAGNVVTREQAASLIHAGADGLRIG
MGSGSICITQEVMACGRPQGTAVYNVTQFANQFGVPCIADGGVQNIGHIT
KAIALGASTVMMGGMLAGTTESPGEYFFRKRLKTYRGMGSIDAMQKLVAQ
GVTGSVIDKGSIKKYIPYLYNGLQHSCQDIGVRSLVEFREKVDSGSVRFE
FRTPSAQLEGGVHNLHSYEKRLF
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 chain4xti Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xti Increased riboflavin production by manipulation of inosine 5'-monophosphate dehydrogenase in Ashbya gossypii.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S74 M76 R325 G331 S332 I333 C334 D367 G369 Y414 G416 M417 G418 Q448
Binding residue
(residue number reindexed from 1)		S69 M71 R198 G204 S205 I206 C207 D240 G242 Y285 G287 M288 G289 Q300
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:4xti, PDBe:4xti, PDBj:4xti
PDBsum4xti
PubMed26150243
UniProtQ756Z6

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