Structure of PDB 6w6h Chain E Binding Site BS02

Receptor Information
>6w6h Chain E (length=548) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALQKYSTDLTARAREGKLDPVIGRDNEIRRVVQVLSRRTKNNPVLIGEP
GVGKTAIVEGLAQRIVAGDVPESLRDKTIVALDLGSMVRGEFEERLKAVL
DDIKNSAGQIITFIDELHTIVGNMIKPMLARGELRLVGATTLDEYRKHIE
KDAALERRFQQVYVGEPSVEDTIGILRGLKDRYEVHHGVRITDSALVAAA
TLSDRYITARFLPDKAIDLVDEAASRLRMEIDKEEVGPDDIADVVSAWTG
IPAGRLLEGETAKLLRMEDELGKRVIGQKAAVTAVSDAVRRSRAGVSDPN
RPTGAFMFLGPTGVGKTELAKALADFLFDDERAMVRIDMSEYGEKHTVAR
LIGAPPGYVGYEAGGQLTEAVRRRPYTVVLFDEIEKAHPDVFDVLLQVLD
EGRLTDGHGRTVDFRNTILILTSNLGSGGSAEQVLAAVRATFKPEFINRL
DDVLIFEGLNPEELVRIVDIQLAQLGKRLAQRRLQLQVSLPAKRWLAQRG
FDPVYGARPLRRLVQQAIGDQLAKMLLAGQVHDGDTVPVNVSPDADSL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6w6h Chain E Residue 901 [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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PDB6w6h Structural basis for aggregate dissolution and refolding by the Mycobacterium tuberculosis ClpB-DnaK bi-chaperone system.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		P179 I181 G209 G211 T213 I350
Binding residue
(residue number reindexed from 1)		P21 I23 G51 G53 T55 I175
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0009408 response to heat
GO:0034605 cellular response to heat
GO:0042026 protein refolding
Cellular Component
GO:0005737 cytoplasm
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:6w6h, PDBe:6w6h, PDBj:6w6h
PDBsum6w6h
PubMed34038719
UniProtP9WPD1|CLPB_MYCTU Chaperone protein ClpB (Gene Name=clpB)

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