Structure of PDB 3mi2 Chain A Binding Site BS02

Receptor Information
>3mi2 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADA
LGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTV
KKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMS
STGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLE
AGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWE
AYLSRLG
Ligand information
Ligand IDPFU
InChIInChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1
InChIKeyCUHDHRMGDRLFLH-FLLFQEBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)N)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)N)O)O)O)OP(=O)(O)O
CACTVS 3.370NC(=O)c1[nH]nc([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1O
CACTVS 3.370NC(=O)c1[nH]nc([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1O
ACDLabs 12.01O=C(N)c1c(O)c(nn1)C2OC(COP(=O)(O)O)C(O)C2O
FormulaC9 H14 N3 O9 P
Name(1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-O-phosphono-D-ribitol;
Pyrazofurin Monophosphate
ChEMBLCHEMBL1164953
DrugBank
ZINCZINC000049803241
PDB chain3mi2 Chain B Residue 1 [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]
PDB3mi2 Structural determinants for the inhibitory ligands of orotidine-5'-monophosphate decarboxylase.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		D128 I129 T132
Binding residue
(residue number reindexed from 1)		D95 I96 T99
Annotation score1
Binding affinityMOAD: Ki=0.00000079M
PDBbind-CN: -logKd/Ki=7.77,Ki=17nM
BindingDB: Ki=17nM
Enzymatic activity
Enzyme Commision number 2.4.2.10: orotate phosphoribosyltransferase.
4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mi2, PDBe:3mi2, PDBj:3mi2
PDBsum3mi2
PubMed20452222
UniProtP11172|UMPS_HUMAN Uridine 5'-monophosphate synthase (Gene Name=UMPS)

[Back to BioLiP]