Structure of PDB 8gyw Chain B Binding Site BS03

Receptor Information
>8gyw Chain B (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGCVLNKLFQLPTPPLSRHQLKRLEEHRYQSAGRSLLEPLMQGYWEWLVR
RVPSWIAPNLITIIGLSINICTTILLVFYCPTATEQAPLWAYIACACGLF
IYQSLDAIDGKQARRTNSSSPLGELFDHGCDSLSTVFVVLGTCIAVQLGT
NPDWMFFCCFAGTFMFYCAHWQTYVSGTLRFGIIDVTEVQIFIIIMHLLA
VIGGPPFWQSMIPVLNIQMKIFPALCTVAGTIFSCTNYFRVIFTGGVGKN
GSTIAGTSVLSPFLHIGSVITLAAMIYKKSAVQLFEKHPCLYILTFGFVS
AKITNKLVVAHMTKSEMHLHDTAFIGPALLFLDQYFNSFIDEYIVLWIAL
VFSFFDLIRYCVSVCNQIASHLHIHVFRIK
Ligand information
Ligand IDCDC
InChIInChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
InChIKeyRZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
CACTVS 3.341C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
CACTVS 3.341C[N+](C)(C)CCO[P]([O-])(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
ACDLabs 10.04[O-]P(=O)(OCC[N+](C)(C)C)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
FormulaC14 H26 N4 O11 P2
Name[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1231700
DrugBankDB12153
ZINC
PDB chain8gyw Chain B Residue 503 [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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PDB8gyw Structural basis for catalysis of human choline/ethanolamine phosphotransferase 1.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		Y56 E65 W72 D133 D136 G137 A140 R141 G150 E151 D154
Binding residue
(residue number reindexed from 1)		Y29 E38 W45 D106 D109 G110 A113 R114 G123 E124 D127
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.8.1: ethanolaminephosphotransferase.
2.7.8.2: diacylglycerol cholinephosphotransferase.
2.7.8.22: 1-alkenyl-2-acylglycerol choline phosphotransferase.
Gene Ontology
Molecular Function
GO:0004142 diacylglycerol cholinephosphotransferase activity
GO:0004307 ethanolaminephosphotransferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016780 phosphotransferase activity, for other substituted phosphate groups
GO:0046872 metal ion binding
GO:0047359 1-alkenyl-2-acylglycerol choline phosphotransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006646 phosphatidylethanolamine biosynthetic process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0006657 CDP-choline pathway
GO:0008654 phospholipid biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0016020 membrane
GO:0031965 nuclear membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gyw, PDBe:8gyw, PDBj:8gyw
PDBsum8gyw
PubMed37137909
UniProtQ9Y6K0|CEPT1_HUMAN Choline/ethanolaminephosphotransferase 1 (Gene Name=CEPT1)

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