Structure of PDB 3dbp Chain B Binding Site BS02

Receptor Information
>3dbp 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]
KELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADA
LGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTV
KKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMS
STGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLE
AGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWE
AYLSRLG
Ligand information
Ligand IDNUP
InChIInChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2,10H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
InChIKeyDUFXRFNPGXQQOI-YXZULKJRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)N
CACTVS 3.341NC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 10.04O=C1NC(=O)N(C(N)=C1)C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N
CACTVS 3.341NC1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC9 H14 N3 O9 P
Name6-AMINOURIDINE 5'-MONOPHOSPHATE
ChEMBLCHEMBL514137
DrugBank
ZINCZINC000014975890
PDB chain3dbp Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dbp Crystal Structure of Human Orotidine 5'-Monophosphate Decarboxylase Complexed with 6-NH2-UMP
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S68 D70 K92 H94 D123 K125 M182 S183 P228 Q241 Y243 G261 R262
Binding residue
(residue number reindexed from 1)		S35 D37 K59 H61 D90 K92 M149 S150 P195 Q208 Y210 G228 R229
Annotation score2
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:3dbp, PDBe:3dbp, PDBj:3dbp
PDBsum3dbp
PubMed
UniProtP11172|UMPS_HUMAN Uridine 5'-monophosphate synthase (Gene Name=UMPS)

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