Structure of PDB 6c9s Chain A Binding Site BS01

Receptor Information

>6c9s Chain A (length=314) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TIAVTGSIATDHLMRFPGRFSEQVSLSFLVDDLVMHRGGVAGNMAFAIGV
LGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVD
MAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEEC
RKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWS
EADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAF
RAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAG
AYGEHAAAEIVAVL

Ligand information

Ligand ID

ERP

InChI

InChI=1S/C24H20N4O4/c29-12-19-21(30)22(31)24(32-19)28-14-27-20-18(25-13-26-23(20)28)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,13-14,19,21-22,24,29-31H,12H2/t19-,21-,22-,24-/m1/s1

InChIKey

VJQTZOVBQVSIJJ-VDEHWKIFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
CACTVS 3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5
CACTVS 3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
ACDLabs 12.01	n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4ccccc4)cc5

Formula

C24 H20 N4 O4

Name

6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine

PDB chain

6c9s Chain A Residue 401 [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	6c9s Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
Resolution	2.23 Å
Binding residue (original residue number in PDB)	S8 D12 G48 V49 F102 F116 Q172 Q173 D257
Binding residue (residue number reindexed from 1)	S7 D11 G39 V40 F93 F107 Q163 Q164 D248
Annotation score	2
Binding affinity	PDBbind-CN: -logKd/Ki=7.32,Ki=48nM BindingDB: Ki=48nM

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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Cellular Component

External links

PDB	RCSB:6c9s, PDBe:6c9s, PDBj:6c9s
PDBsum	6c9s
PubMed	31002508
UniProt	P9WID5\|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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