Structure of PDB 3g15 Chain A Binding Site BS01

Receptor Information
>3g15 Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLP
DTTATLGDEPRKVLLRLYGAAEAMVLESVMFAILAERSLGPKLYGIFPQG
RLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTM
EKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFC
HNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYD
YSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKE
EMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKR
KLGV
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 chain3g15 Chain A Residue 601 [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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PDB3g15 Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R117 L124 L144 R146 Q207 F208 I209 R213 G310 I329 D330
Binding residue
(residue number reindexed from 1)		R37 L44 L64 R66 Q104 F105 I106 R110 G207 I226 D227
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:3g15, PDBe:3g15, PDBj:3g15
PDBsum3g15
PubMed20299452
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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