Structure of PDB 4zcs Chain A Binding Site BS01

Receptor Information
>4zcs Chain A (length=141) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNVVIYADGVYDMLHLGHMKQLEQAKKLFENTTLIVGVTSDNETKLFKGQ
VVQTLEERTETLKHIRWVDEIISPCPWVVTPEFLEKYKIDYVAHDDIPYA
NNQKEDIYAWLKRAGKFKATQRTEGVSTTDLIVRILKNYED
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 chain4zcs Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4zcs Structural determinants of the catalytic mechanism of Plasmodium CCT, a key enzyme of malaria lipid biosynthesis.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		D623 G624 V625 G632 Q636 T654 K663 W692 H709 D710 Y714 Y741 R755 T756
Binding residue
(residue number reindexed from 1)		D8 G9 V10 G17 Q21 T39 K48 W77 H94 D95 Y99 Y108 R122 T123
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.33,Kd=47uM
Enzymatic activity
Catalytic site (original residue number in PDB) F662 G664
Catalytic site (residue number reindexed from 1) F47 G49
Enzyme Commision number 2.7.7.15: choline-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004105 choline-phosphate cytidylyltransferase activity
Biological Process
GO:0006657 CDP-choline pathway
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4zcs, PDBe:4zcs, PDBj:4zcs
PDBsum4zcs
PubMed30046154
UniProtQ8IEE9

[Back to BioLiP]