Structure of PDB 2qxl Chain B Binding Site BS01

Receptor Information
>2qxl Chain B (length=625) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPFGLDLGNNNSVLAVARNRGIDIVVNEVSNRSTPSVVGFGPKNRYLGET
GKNKQTSNIKNTVANLKRIIGLDYHHPDFEQESKHFTSKLVELDDKKTGA
EVRFAGEKHVFSATQLAAMFIDKVKDTVKQDTKANITDVCIAVPPWYTEE
QRYNIADAARIAGLNPVRIVNDVTAAGVSYGIFKTDLPEGEEKPRIVAFV
DIGHSSYTCSIMAFKKGQLKVLGTACDKHFGGRDFDLAITEHFADEFKTK
YKIDIRENPKAYNRILTAAEKLKKVLSANTNAPFSVESVMNDVDVSSQLS
REELEELVKPLLERVTEPVTKALAQAKLSAEEVDFVEIIGGTTRIPTLKQ
SISEAFGKPLSTTLNQDEAIAKGAAFICAIHSPTLRVRPFKFEDIHPYSV
SYSWDKQVEDEDHMEVFPAGSSFPSTKLITLNRTGDFSMAASYTDITQLP
PNTPEQIANWEITQLPEGQDSVPVKLKLRCDPSGLHTIEEAYTIEDIEKT
VKKDDLTIVAHTFGLDAKKLNELIEKENEMLAQDKLVAETEDRKNTLEEY
IYTLRGKLEEEYAPFASDAEKTKLQGMLNKAEEWLYDEGFDSIKAKYIAK
YEELASLGNIIRGRYLAKEEEKKQA
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 chain2qxl Chain B Residue 1001 [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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PDB2qxl Insights into hsp70 chaperone activity from a crystal structure of the yeast hsp110 Sse1.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		G10 N11 N12 N13 K69 G205 H206 S207 E272 K275 K276 S279 G342 G343 T344 R346
Binding residue
(residue number reindexed from 1)		G8 N9 N10 N11 K67 G203 H204 S205 E270 K273 K274 S277 G340 G341 T342 R344
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D8 K69 D174 D203
Catalytic site (residue number reindexed from 1) D6 K67 D172 D201
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000774 adenyl-nucleotide exchange factor activity
GO:0005515 protein binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0042277 peptide binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding
GO:0006914 autophagy
GO:0010499 proteasomal ubiquitin-independent protein catabolic process
GO:0042026 protein refolding
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2qxl, PDBe:2qxl, PDBj:2qxl
PDBsum2qxl
PubMed17923091
UniProtP32589|HSP7F_YEAST Heat shock protein homolog SSE1 (Gene Name=SSE1)

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