Structure of PDB 6w6e Chain F Binding Site BS02

Receptor Information
>6w6e Chain F (length=546) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALQKYSTDLTARAREGKLDPVIGRDNEIRRVVQVLSRRTKNNPVLIGEP
GVGKTAIVEGLAQRIVAGDVPESLRDKTIVALDLGSMFEERLKAVLDDIK
NSAGQIITFIDELHTIVNMIKPMLARGELRLVGATTLDEYRKHIEKDAAL
ERRFQQVYVGEPSVEDTIGILRGLKDRYEVHHGVRITDSALVAAATLSDR
YITARFLPDKAIDLVDEAASRLRMEIDSRPKEEVGPDDIADVVSAWTGIP
AGRLLEGETAKLLRMEDELGKRVIGQKAAVTAVSDAVRRSRAGVSDPNRP
TGAFMFLGPTGVGKTELAKALADFLFDDERAMVRIDMSEYGEKHTVARLI
GAPPGYVGYEAGGQLTEAVRRRPYTVVLFDEIEKAHPDVFDVLLQVLDEG
RLTDGHGRTVDFRNTILILTSNLGSGGSAEQVLAAVRATFKPEFINRLDD
VLIFEGLNPEELVRIVDIQLAQLGKRLAQRRLQLQVSLPAKRWLAQRGFD
PVYGARPLRRLVQQAIGDQLAKMLLAGQVHDGDTVPVNVSPDADSL
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 chain6w6e Chain F Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w6e Structural basis for aggregate dissolution and refolding by the Mycobacterium tuberculosis ClpB-DnaK bi-chaperone system.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		D178 P179 P208 G209 V210 G211 K212 A214 I350 L354
Binding residue
(residue number reindexed from 1)		D20 P21 P50 G51 V52 G53 K54 A56 I170 L174
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:6w6e, PDBe:6w6e, PDBj:6w6e
PDBsum6w6e
PubMed34038719
UniProtP9WPD1|CLPB_MYCTU Chaperone protein ClpB (Gene Name=clpB)

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