Structure of PDB 3cis Chain B Binding Site BS01

Receptor Information
>3cis Chain B (length=290) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSSLGIIVGIDDSPAAQVAVRWAARDAELRKIPLTLVHAVSPEVATWLEV
PLPPGVLRWQQDHGRHLIDDALKVVEQASLRAGPPTVHSEIVPAAAVPTL
VDMSKDAVLMVVGCLGSGRWPGRLLGSVSSGLLRHAHCPVVIIHDEDSVM
PHPQQAPVLVGVDGSSASELATAIAFDEASRRNVDLVALHAWSDVDVSEW
PGIDWPATQSMAEQVLAERLAGWQERYPNVAITRVVVRDQPARQLVQRSE
EAQLVVVGSRGRGGYAGMLVGSVGETVAQLARTPVIVARE
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3cis Chain B Residue 2101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3cis The Crystal Structure of Rv2623 : a Novel, Tandem-Repeat Universal Stress Protein of Mycobacterium tuberculosis
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G13 I14 D15 A20 A43 L104 V116 G117 L119 G120 G122 R123 R127 G130 S131 V132
Binding residue
(residue number reindexed from 1)		G9 I10 D11 A16 A39 L100 V112 G113 L115 G116 G118 R119 R123 G126 S127 V128
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0001666 response to hypoxia
GO:0040008 regulation of growth
GO:0085014 dormancy entry of symbiont in host
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cis, PDBe:3cis, PDBj:3cis
PDBsum3cis
PubMed
UniProtP9WFD7|Y2623_MYCTU Universal stress protein Rv2623 (Gene Name=Rv2623)

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