Structure of PDB 6w21 Chain E Binding Site BS03

Receptor Information
>6w21 Chain E (length=568) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MENFTTNLNQLARVGGIDPLIGREKELERAIQVLCRRRKNNPLLVGESGV
GKTAIAEGLAWRIVQGDVPEVMADCTIYSLDIGSLLAGTKYRGDFEKRFK
ALLKQLEQDTNSILFIDEIHTIIGAANLIKPLLSSGKIRVIGSTTYQEFS
NIFEKDRALARRFQKIDITEPSIEETVQIINGLKPKYEAHHDVRYTAKAV
RAAVELAVKYINDRHLPDKAIDVIDEAGARARLMPVSKRKKTVNVADIES
VVARIARIPEKSVSQSDRDTLKNLGDRLKMLVFGQDKAIEALTEAIKMAR
AGLGHEHKPVGSFLFAGPTGVGKTEVTVQLSKALGIELLRFDMSEYMERH
TVSRLIGAPPGYVGFDQGGLLTDAVIKHPHAVLLLDEIEKAHPDVFNILL
QVMDNGTLTDNNGRKADFRNVVLVMTTNAGVRETERKSIGLIHQDNSTDA
MEEIKKIFTPEFRNRLDNIIWFDHLSTDVIHQVVDKFIVELQVQLDQKGV
SLEVSQEARNWLAEKGYDRAMGARPMARVIQDNLKKPLANELLFGSLVDG
GQVTVALDKEKNELTYGF
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 chain6w21 Chain E Residue 802 [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]
PDB6w21 Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		V460 F461 G498 V499 G500 K501 T502 E503 K664 A701 R702
Binding residue
(residue number reindexed from 1)		V282 F283 G320 V321 G322 K323 T324 E325 K486 A523 R524
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004176 ATP-dependent peptidase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006508 proteolysis
GO:0006515 protein quality control for misfolded or incompletely synthesized proteins
GO:0006979 response to oxidative stress
GO:0034605 cellular response to heat
GO:0043335 protein unfolding
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009368 endopeptidase Clp complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6w21, PDBe:6w21, PDBj:6w21
PDBsum6w21
PubMed32313240
UniProtP0ABH9|CLPA_ECOLI ATP-dependent Clp protease ATP-binding subunit ClpA (Gene Name=clpA)

[Back to BioLiP]