Structure of PDB 4hkp Chain B Binding Site BS01

Receptor Information
>4hkp Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADAL
GPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVK
KQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSS
TGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEA
GGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEA
YLSRLG
Ligand information
Ligand IDTKW
InChIInChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKeyQONOHPMEMVHOPP-UAKXSSHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)O
CACTVS 3.370NC1=NC(=O)N(C=C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.370NC1=NC(=O)N(C=C1O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)C(O)C2O
FormulaC9 H14 N3 O9 P
Name5-hydroxycytidine 5'-(dihydrogen phosphate)
ChEMBL
DrugBank
ZINCZINC000031490608
PDB chain4hkp Chain A Residue 304 [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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PDB4hkp Novel cytidine-based orotidine-5'-monophosphate decarboxylase inhibitors with an unusual twist.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D128 I129 T132
Binding residue
(residue number reindexed from 1)		D94 I95 T98
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:4hkp, PDBe:4hkp, PDBj:4hkp
PDBsum4hkp
PubMed22991951
UniProtP11172|UMPS_HUMAN Uridine 5'-monophosphate synthase (Gene Name=UMPS)

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