Structure of PDB 6c67 Chain B Binding Site BS01

Receptor Information
>6c67 Chain B (length=314) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIAVTGSIATDHLMRFPGRFSEQLVSLSFLVDDLVMHRGGVAGNMAFAIG
VLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDV
DMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEE
CRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGW
SEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDA
FRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLA
GAYGEHAAAEIVAV
Ligand information
Ligand ID5ID
InChIInChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKeyWHSIXKUPQCKWBY-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I
CACTVS 3.341Nc1ncnc2n(cc(I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
CACTVS 3.341Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)I
FormulaC11 H13 I N4 O4
Name(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL;
5-IODOTUBERCIDIN
ChEMBLCHEMBL99203
DrugBankDB04604
ZINCZINC000005161616
PDB chain6c67 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c67 Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		S8 D12 G47 G48 N52 F102 F116 Q172 Q173 G254 D257
Binding residue
(residue number reindexed from 1)		S7 D11 G39 G40 N44 F94 F108 Q164 Q165 G246 D249
Annotation score3
Binding affinityBindingDB: Ki=210nM,IC50=1200nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:6c67, PDBe:6c67, PDBj:6c67
PDBsum6c67
PubMed31002508
UniProtP9WID5|ADOK_MYCTU Adenosine kinase (Gene Name=adoK)

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