Structure of PDB 5afv Chain A Binding Site BS01

Receptor Information

>5afv 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]

DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSL
PDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQG
RLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTM
EKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFC
HNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYD
YSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKE
EMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKR
KLGV

Ligand information

Ligand ID

JH5

InChI

InChI=1S/C16H17N4/c1-3-7-15(8-4-1)11-17-20-13-18-19(14-20)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2/q+1

InChIKey

FPCLJFAEMFICTP-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	n1c[n+](cn1Cc2ccccc2)NCc3ccccc3
CACTVS 3.385	C(N[n+]1cnn(Cc2ccccc2)c1)c3ccccc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CN[n+]2cnn(c2)Cc3ccccc3

Formula

C16 H17 N4

Name

1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium

PDB chain

5afv Chain A Residue 1463 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5afv Pharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase Alpha1
Resolution	2.25 Å
Binding residue (original residue number in PDB)	D306 Q308 Y333 Y354 W423 Y440
Binding residue (residue number reindexed from 1)	D203 Q205 Y230 Y251 W320 Y337
Annotation score	1
Binding affinity	MOAD: Kd=2.6uM PDBbind-CN: -logKd/Ki=5.59,Kd=2.6uM

Enzymatic activity

Enzyme Commision number

2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.

External links

PDB	RCSB:5afv, PDBe:5afv, PDBj:5afv
PDBsum	5afv
PubMed	27490389
UniProt	P35790\|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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