Structure of PDB 3f2r Chain A Binding Site BS01

Receptor Information

>3f2r Chain A (length=348) Species: 9606 (Homo sapiens)

EQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLP
DTTATLGDEPRKVLLRLYGAMVLESVMFAILAERSLGPKLYGIFPQGRLE
QFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKY
LKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHND
CQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSY
EKYPFFRANIRKYPTKKQQLHFISSYLPAFQDFENLSTEEKSIIKEEMLL
EVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKL

Ligand information

• Ligand ID: HC6
• InChI: InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1
• InChIKey: JIWUESGGKYLPPG-DNQXCXABSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)[C@]4(C[N+](CCO4)(C)C)O)O)C
  CACTVS 3.341: C[N+]1(C)CCO[C](O)(C1)c2ccc(cc2)c3ccc(cc3)[C]4(O)C[N+](C)(C)CCO4
  CACTVS 3.341: C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4
  OpenEye OEToolkits 1.5.0: C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C4(C[N+](CCO4)(C)C)O)O)C
  ACDLabs 10.04: OC1(OCC[N+](C)(C)C1)c2ccc(cc2)c3ccc(cc3)C4(O)OCC[N+](C)(C)C4
• Formula: C24 H34 N2 O4
• Name: (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
• ChEMBL: CHEMBL1229238
• ZINC: ZINC000001606984
• PDB chain: 3f2r Chain A Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3f2r Crystal structure of human choline kinase alpha in complex with hemicholinium-3
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): D306 Y333 Y354 F361 W420 W423 E434 F435 Y440
• Binding residue (residue number reindexed from 1): D200 Y227 Y248 F255 W313 W316 E327 F328 Y333
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.1.32: choline kinase.
  2.7.1.82: ethanolamine kinase.

External links

• PDB: RCSB:3f2r, PDBe:3f2r, PDBj:3f2r
• PDBsum: 3f2r
• UniProt: P35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)