Structure of PDB 3l0k Chain A Binding Site BS01

Receptor Information
>3l0k 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]
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADA
LGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTV
KKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMS
STGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLE
AGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWE
AYLSRLG
Ligand information
Ligand ID6AU
InChIInChI=1S/C11H15N2O10P/c1-4(14)5-2-7(15)12-11(18)13(5)10-9(17)8(16)6(23-10)3-22-24(19,20)21/h2,6,8-10,16-17H,3H2,1H3,(H,12,15,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1
InChIKeyDGRKHSCAMDBXTC-PEBGCTIMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 10.04O=C(C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0CC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.341CC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC11 H15 N2 O10 P
Name6-acetyluridine 5'-phosphate
ChEMBL
DrugBank
ZINCZINC000058638381
PDB chain3l0k Chain A Residue 257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3l0k Lys314 is a nucleophile in non-classical reactions of orotidine-5'-monophosphate decarboxylase
Resolution1.34 Å
Binding residue
(original residue number in PDB)		S33 D35 K57 H59 D88 K90 M147 S148 P193 Q206 Y208 G226 R227
Binding residue
(residue number reindexed from 1)		S35 D37 K59 H61 D90 K92 M149 S150 P195 Q208 Y210 G228 R229
Annotation score3
Binding affinityMOAD: ic50=24uM
PDBbind-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:3l0k, PDBe:3l0k, PDBj:3l0k
PDBsum3l0k
PubMed19472232
UniProtP11172|UMPS_HUMAN Uridine 5'-monophosphate synthase (Gene Name=UMPS)

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