Structure of PDB 4xsv Chain A Binding Site BS02

Receptor Information
>4xsv Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRRAVRVWCDGCYDMVHYGHSNQLRQARAMGDYLIVGVHTDEEIAKHKGP
PVFTQEERYKMVQAIKWVDEVVPAAPYVTTLETLDKYNCDFCVHGNDITL
TVDGRDTYEEVKQAGRYRECKRTQGVSTTDLVGRMLLVTKWTGVSQFLQT
SQKIIQFASGKEPQPGETVIYVAGAFDLFHIGHVDFLEKVHRLAERPYII
AGLHFDQEVNHYKGKNYPIMNLHERTLSVLACRYVSEVVIGAPYAVTAEL
LSHFKVDLVCHGKTEIIPDRDGSDPYQEPKRRGIFRQIDSGSNLTTDLIV
QRIITN
Ligand information
Ligand IDCTP
InChIInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPCDQPRRSZKQHHS-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
FormulaC9 H16 N3 O14 P3
NameCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL223533
DrugBankDB02431
ZINCZINC000003861746
PDB chain4xsv Chain A Residue 402 [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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PDB4xsv Human CTP: Phosphoethanolamine Cytidylyltransferase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G29 C30 Y31 H35 H38 R140 T141 V144 S145 T146
Binding residue
(residue number reindexed from 1)		G11 C12 Y13 H17 H20 R122 T123 V126 S127 T128
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H65 G67
Catalytic site (residue number reindexed from 1) H47 G49
Enzyme Commision number 2.7.7.14: ethanolamine-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004306 ethanolamine-phosphate cytidylyltransferase activity
Biological Process
GO:0006646 phosphatidylethanolamine biosynthetic process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4xsv, PDBe:4xsv, PDBj:4xsv
PDBsum4xsv
PubMed
UniProtQ99447|PCY2_HUMAN Ethanolamine-phosphate cytidylyltransferase (Gene Name=PCYT2)

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