Structure of PDB 7l6n Chain E Binding Site BS03

Receptor Information
>7l6n 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 chain7l6n Chain E Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7l6n Structural basis for aggregate dissolution and refolding by the Mycobacterium tuberculosis ClpB-DnaK bi-chaperone system.
Resolution7.0 Å
Binding residue
(original residue number in PDB)		I573 T609 G610 V611 G612 T614 I764
Binding residue
(residue number reindexed from 1)		I276 T312 G313 V314 G315 T317 I467
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7l6n, PDBe:7l6n, PDBj:7l6n
PDBsum7l6n
PubMed34038719
UniProtP9WPD1|CLPB_MYCTU Chaperone protein ClpB (Gene Name=clpB)

[Back to BioLiP]