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Receptor Information

>2dej Chain A (length=346) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MIKVKSPGRVNLIGEHTDYTYGYVMPMAINLYTKIEAEKHGEVILYSEHF
GEERKFSLNDLRKENSWIDYVKGIFWVLKESDYEVGGIKGRVSGNLPLGA
GLSSSASFEVGILETLDKLYNLKLDSLSKVLLAKKAENEFVGVPCGILDQ
FAVVFGREGNVIFLDTHTLDYEYIPFPKDVSILVFYTGVRSSEYAERKHI
AEESLKILGKGSSKEVREGELSKLPPLHRKFFGYIVRENARVLEVRDALK
EGNVEEVGKILTTAHWDLAKNYEVSCKELDFFVERALKLGAYGARLTGAG
FGGSAIALVDKEDAETIGEEILREYLKRFPWKARHFIVEPSDGVGI

Ligand ID

APW

InChI

InChI=1S/C10H16N6O9P2.Mg/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20;/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1

InChIKey

XFWUVFOBMRZZRT-MCDZGGTQSA-L

SMILES

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]4(=O)O[Mg]O[P](N)(=O)O4)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP4(=O)O[Mg]OP(=O)(O4)N)O)O)N
ACDLabs 10.04	O=P4(O[Mg]OP(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O4)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]4(=O)O[Mg]O[P@](=O)(O4)N)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[P@](N)(=O)O4)[C@@H](O)[C@H]3O

Formula

C10 H14 Mg N6 O9 P2

Name

{5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM;
MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE

ChEMBL

DrugBank

ZINC

PDB chain

2dej Chain A Residue 402 [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	2dej Crystal Structure of galaktokinase from Pyrococcus horikoshii
Resolution	1.5 Å
Binding residue (original residue number in PDB)	S47 F50 W67 Y70 V92 L98 G99 G101 S103 S104 S105 F108
Binding residue (residue number reindexed from 1)	S47 F50 W67 Y70 V92 L98 G99 G101 S103 S104 S105 F108
Annotation score	3

Enzyme Commision number

2.7.1.6: galactokinase.

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004335	galactokinase activity
GO:0005524	ATP binding
GO:0016301	kinase activity
GO:0016773	phosphotransferase activity, alcohol group as acceptor
GO:0046872	metal ion binding

	Biological Process
GO:0006012	galactose metabolic process
GO:0016310	phosphorylation
GO:0046835	carbohydrate phosphorylation

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:2dej, PDBe:2dej, PDBj:2dej
PDBsum	2dej
PubMed
UniProt	O58107\|GAL1_PYRHO Galactokinase (Gene Name=galK)

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Structure of PDB 2dej Chain A Binding Site BS02