Structure of PDB 3cis Chain D Binding Site BS02

Receptor Information
>3cis Chain D (length=289) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLGIIVGIDDSPAAQVAVRWAARDAELRKIPLTLVHAVSPEVATWLEVP
LPPGVLRWQQDHGRHLIDDALKVVEQASLRAGPPTVHSEIVPAAAVPTLV
DMSKDAVLMVVGCLGSGRWPGRLLGSVSSGLLRHAHCPVVIIHDEDSVMP
HPQQAPVLVGVDGSSASELATAIAFDEASRRNVDLVALHAWSDVDVSEWP
GIDWPATQSMAEQVLAERLAGWQERYPNVAITRVVVRDQPARQLVQRSEE
AQLVVVGSRGRGGYAGMLVGSVGETVAQLARTPVIVARE
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 D Residue 2102 [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)		G165 V166 D167 A195 P245 V261 G262 R264 G265 G267 G268 M272 G275 S276 V277
Binding residue
(residue number reindexed from 1)		G160 V161 D162 A190 P240 V256 G257 R259 G260 G262 G263 M267 G270 S271 V272
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

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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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