Structure of PDB 7rfi Chain B Binding Site BS04

Receptor Information
>7rfi Chain B (length=422) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHETAAQRYSARLLQAGYMADYLISGGTGYVPEDGLTAQQLFASADGLTY
NDFLILPGFIDFIADEVDLTSALTRKITLKTPLISSPMDTVTEADMAIAM
ALMGGIGFIHHNCTPEFQANEVRKVKKFEQGFITDPTLKEANAIIARTDL
KKNRDYPLASKDSQKQLLCGAAVGTREDDKYRLDLLTQAGVDVIVLDSSQ
GNSVYQIAMVHYIKQKYPHLQVIGGNVVTAAQAKNLIDAGVDGLRVGMGC
GSICITQEVMACGRPQGTAVYKVAEYARRFGVPIIADGGIQTVGHVVKAL
ALGASTVMMGSLLAATTEAPGEYFFSDGVRLKKYRGMGSLDAVKIAQGVS
GSIQDKGSIQKFVPYLIAGIQHGCQDIGARSLSVLRSMMYSGELKFEKRT
MSAQIEGGVHGLHSYTFLPFTK
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 chain7rfi Chain B Residue 603 [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]
PDB7rfi IMPDH1 retinal variants control filament architecture to tune allosteric regulation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S68 M70 R322 G328 S329 I330 C331 D364 G365 G387 S388 Y411 M414 G415 Q441 G442
Binding residue
(residue number reindexed from 1)		S86 M88 R245 G251 S252 I253 C254 D287 G288 G310 S311 Y334 M337 G338 Q347 G348
Annotation score4
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
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7rfi, PDBe:7rfi, PDBj:7rfi
PDBsum7rfi
PubMed35013599
UniProtQ5H9Q6

[Back to BioLiP]