Structure of PDB 3ewu Chain B Binding Site BS01

Receptor Information
>3ewu Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADA
LGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFENRKFADIGNTV
KKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMS
STGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLE
AGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWE
AYLSRLG
Ligand information
Ligand IDUEP
InChIInChI=1S/C11H17N2O9P/c1-2-5-3-7(14)12-11(17)13(5)10-9(16)8(15)6(22-10)4-21-23(18,19)20/h3,6,8-10,15-16H,2,4H2,1H3,(H,12,14,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
InChIKeySVESMKHPINYNGL-PEBGCTIMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C(=C1)CC)C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CCC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.341CCC1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.341CCC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0CCC1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O
FormulaC11 H17 N2 O9 P
Name6-ethyluridine 5'-phosphate;
6-ethyl-UMP
ChEMBL
DrugBank
ZINCZINC000058639081
PDB chain3ewu Chain A Residue 482 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ewu Lys314 is a nucleophile in non-classical reactions of orotidine-5'-monophosphate decarboxylase
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D317 I318 T321
Binding residue
(residue number reindexed from 1)		D95 I96 T99
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.62,IC50=24uM
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:3ewu, PDBe:3ewu, PDBj:3ewu
PDBsum3ewu
PubMed19472232
UniProtP11172|UMPS_HUMAN Uridine 5'-monophosphate synthase (Gene Name=UMPS)

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