Structure of PDB 4xtd Chain B Binding Site BS01

Receptor Information
>4xtd Chain B (length=383) Species: 284811 (Eremothecium gossypii ATCC 10895) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYRDAATALEHLATYAEKDGLSVEQLMDKTRGGLTYNDFLVLPGKIDFPS
SEVVLSSRLTKKITLNAPFVSSPMDTVTEADMAIHMALLGGIGIIHHNCT
AEEQAEMVRRVKKYENPLASKSADTKQLLCGAAIGTIDADRQRLAMLVEA
GLDVVVLDSSQGNSVFQINMIKWIKETFPDLQVIAGNVVTREQAASLIHA
GADGLRIGMGSGSICITQEVMACGRPQGTAVYNVTQFANQFGVPCIADGG
VQNIGHITKAIALGASTVMMGGMLAGTTESPGEYFFRDGKRLKTYRGMGS
IDAMQKVLVAQGVTGSVIDKGSIKKYIPYLYNGLQHSCQDIGVRSLVEFR
EKVDSGSVRFEFRTPSAQLEGGVHNLHSYERLF
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 B Residue 601 [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]
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)		S72 M74 R206 G212 S213 I214 C215 D248 G271 G272 Y295 G297 M298 G299
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

[Back to BioLiP]