Structure of PDB 3feg Chain A Binding Site BS01

Receptor Information
>3feg Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRDAERRAYQWCREYLGGAWRRVQPEELRVYPVNLLFRCSLPDHLPSVGE
EPREVLLRLYGQGVDSLVLESVMFAILAERSLGPQLYGVFPEGRLEQYIP
SRPLKTQELREPVLSAAIATKMAQFHGMEMPFTKEPHWLFGTMERYLKQI
QDLPPTGLPEMNLLEMYSLKDEMGNLRKLLESTPSPVVFCHNDIQEGNIL
LLSEPDSLMLVDFEYSSYNYRGFDIGNHFCEWVYDYTHEEWPFYKARPTD
YPTQEQQLHFIRHYLAEAKKGETLSQEEQRKLEEDLLVEVSRYALASHFF
WGLWSILQASMSTIEFGYLDYAQSRFQFYFQQKGQL
Ligand information
Ligand IDHC7
InChIInChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1
InChIKeyMERLSFHNUMSODQ-XMMPIXPASA-P
SMILES
SoftwareSMILES
CACTVS 3.341C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3
CACTVS 3.341C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C]3(O)C[N+](C)(C)CCO3
OpenEye OEToolkits 1.5.0C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C
OpenEye OEToolkits 1.5.0C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C
ACDLabs 10.04O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3
FormulaC24 H35 N2 O7 P
Name(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium;
2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium
ChEMBL
DrugBank
ZINCZINC000058632499
PDB chain3feg Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3feg Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
Resolution1.302 Å
Binding residue
(original residue number in PDB)		D242 Y267 E283 Y288 F295 W353 W356 E367 F368 Y370 Y373
Binding residue
(residue number reindexed from 1)		D193 Y215 E231 Y236 F243 W301 W304 E315 F316 Y318 Y321
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.35,Kd=45uM
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
Gene Ontology
Molecular Function
GO:0004103 choline kinase activity
GO:0004305 ethanolamine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006646 phosphatidylethanolamine biosynthetic process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0006657 CDP-choline pathway
GO:0007517 muscle organ development
GO:0008654 phospholipid biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3feg, PDBe:3feg, PDBj:3feg
PDBsum3feg
PubMed20299452
UniProtQ9Y259|CHKB_HUMAN Choline/ethanolamine kinase (Gene Name=CHKB)

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