Structure of PDB 1r6b Chain X Binding Site BS03

Receptor Information
>1r6b Chain X (length=704) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLNQELELSLNMAFARAREHRHEFMTVEHLLLALLSNPSAREALEACSVD
LVALRQELEAFIEQTTPVLPASEEERDTQPTLSFQRVLQRAVFHVQSSGR
NEVTGANVLVAIFSEQESQAAYLLRKHEVSRLDVVNFISHGLENFTTNLN
QLARVGGIDPLIGREKELERAIQVLCRRRKNNPLLVGESGVGKTAIAEGL
AWRIVQGDVPEVMADCTIYSLDIGAGTKYRGDFEKRFKALLKQLEQDTNS
ILFIDEIHTIIGAGAASGGQVDAANLIKPLLSSGKIRVIGSTTYQEFSNI
FEKDRALARRFQKIDITEPSIEETVQIINGLKPKYEAHHDVRYTAKAVRA
AVELAVKYINDRHLPDKAIDVIDEAGARARLMPVSKRKKTVNVADIESVV
ARIARIPEKSVSQSDRDTLKNLGDRLKMLVFGQDKAIEALTEAIKMARAG
LGHEHKPVGSFLFAGPTGVGKTEVTVQLSKALGIELLRFDMSEYMERHTV
SRLIGAPPGYVGFDQGGLLTDAVIKHPHAVLLLDEIEKAHPDVFNILLQV
MDNGTLTDNNGRKADFRNVVLVMTTNAGVRAMEEIKKIFTPEFRNRLDNI
IWFDHLSTDVIHQVVDKFIVELQVQLDQKGVSLEVSQEARNWLAEKGYDR
AMGARPMARVIQDNLKKPLANELLFGSLVDGGQVTVALDKEKNELTYGFQ
SAQK
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 chain1r6b Chain X Residue 781 [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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PDB1r6b Crystallographic investigation of peptide binding sites in the N-domain of the ClpA chaperone.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F461 G498 V499 G500 K501 T502 E503 A701
Binding residue
(residue number reindexed from 1)		F431 G468 V469 G470 K471 T472 E473 A654
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1r6b, PDBe:1r6b, PDBj:1r6b
PDBsum1r6b
PubMed15037248
UniProtP0ABH9|CLPA_ECOLI ATP-dependent Clp protease ATP-binding subunit ClpA (Gene Name=clpA)

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