Structure of PDB 1qvr Chain A Binding Site BS02

Receptor Information
>1qvr Chain A (length=803) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERWTQAAREALAQAQVLAQRMKHQAIDLPHLWAVLLKDERSLAWRLLEKA
GADPKALKELQERELARLPKVEGAEVGQYLTSRLSGALNRAEGLMEELKD
RYVAVDTLVLALAEATPGLPGLEALKGALKELRGGRTVQTEHAESTYNAL
EQYGIDLTRLAAEGKLDPVIGRDEEIRRVIQILLRRTKNNPVLIGEPGVG
KTAIVEGLAQRIVKGDVPEGLKGKRIVSLQMEFEERLKAVIQEVVQSQGE
VILFIDELKPALARGELRLIGATTLDEYREIEKDPALERRFQPVYVDEPT
VEETISILRGLKEKYEVHHGVRISDSAIIAAATLSHRYITERRLPDKAID
LIDEAAARLRMALESAPEEIDALERKKLQLEIEREALKKEKDPDSQERLK
AIEAEIAKLTEEIAKLRAEWEREREILRKLREAQHRLDEVRREIELAERQ
YDLNRAAELRYGELPKLEAEVEALSEKLRGARFVRLEVTEEDIAEIVSRW
TGIPVSKLLEGEREKLLRLEEELHKRVVGQDEAIRAVADAIRRARAGLKD
PNRPIGSFLFLGPTGVGKTELAKTLAATLFDTEEAMIRIDMTEYMEKHAV
SRLQLTEAVRRRPYSVILFDEIEKAHPDVFNILLQILDDGRLTDSHGRTV
DFRNTVIILTSNLGSPLILEGLQKGWPYERIRDEVFKVLQQHFRPEFLNR
LDEIVVFRPLTKEQIRQIVEIQLSYLRARLAEKRISLELTEAAKDFLAER
GYDPVFGARPLRRVIQRELETPLAQKILAGEVKEGDRVQVDVGPAGLVFA
VPA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1qvr Chain A Residue 911 [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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PDB1qvr The Structure of ClpB: A Molecular Chaperone that Rescues Proteins from an Aggregated State
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V560 V561 T597 G598 V599 G600 T602 E603 I765 A805 R806
Binding residue
(residue number reindexed from 1)		V527 V528 T564 G565 V566 G567 T569 E570 I718 A758 R759
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
Biological Process
GO:0009408 response to heat
GO:0034605 cellular response to heat
GO:0042026 protein refolding
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1qvr, PDBe:1qvr, PDBj:1qvr
PDBsum1qvr
PubMed14567920
UniProtQ9RA63|CLPB_THET8 Chaperone protein ClpB (Gene Name=clpB)

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