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BioLiP

Structure of PDB 2pkn Chain A Binding Site BS01

Receptor Information

>2pkn Chain A (length=323) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDLVMHRGGVA
GNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTA
RFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPE
AMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWD
LLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQT
DPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDY
EAAASRLAGAYGEHAAAEIVAVL

Ligand information

Ligand ID

ACP

InChI

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

InChIKey

UFZTZBNSLXELAL-IOSLPCCCSA-N

SMILES

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O

Formula

C11 H18 N5 O12 P3

Name

PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE

PDB chain

2pkn Chain A Residue 325 [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	2pkn High resolution crystal structures of Mycobacterium tuberculosis adenosine kinase: insights into the mechanism and specificity of this novel prokaryotic enzyme
Resolution	1.9 Å
Binding residue (original residue number in PDB)	T223 L224 G225 G228 V243 A284 L288
Binding residue (residue number reindexed from 1)	T223 L224 G225 G228 V243 A284 L288
Annotation score	3

Enzymatic activity

Enzyme Commision number

2.7.1.20: adenosine kinase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004001	adenosine kinase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0005525	GTP binding
GO:0016301	kinase activity
GO:0016772	transferase activity, transferring phosphorus-containing groups
GO:0032567	dGTP binding

	Biological Process
GO:0006166	purine ribonucleoside salvage
GO:0016310	phosphorylation
GO:0044209	AMP salvage

	Cellular Component
GO:0005886	plasma membrane

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Molecular Function

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Cellular Component

External links

PDB	RCSB:2pkn, PDBe:2pkn, PDBj:2pkn
PDBsum	2pkn
PubMed	17597075
UniProt	P9WID5\|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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