Structure of PDB 2ckp Chain A Binding Site BS01

Receptor Information
>2ckp Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPPRKVL
LRLYAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSL
PDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLSRIKKLHKLL
SYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILMLIDFEYSSYNYRGF
DIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFE
NLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYA
QARFDAYFHQKRKLGV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2ckp Chain A Residue 1458 [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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PDB2ckp Elucidation of Human Choline Kinase Crystal Structures in Complex with the Products Adp or Phosphocholine.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R117 N122 L124 R146 Q207 F208 I209 S211 R212 R213 D330
Binding residue
(residue number reindexed from 1)		R32 N37 L39 R52 Q86 F87 I88 S90 R91 R92 D189
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:2ckp, PDBe:2ckp, PDBj:2ckp
PDBsum2ckp
PubMed17007874
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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