Structure of PDB 8u1n Chain A Binding Site BS01

Receptor Information
>8u1n Chain A (length=497) Species: 7111 (Trichoplusia ni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDSGEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRY
ESLTDPSKLDSGKELYIKIIPNKSEGTFTIIDTGIGMTKADLVNNLGTIA
KSGTKAFMEALQAGADISMIGQFGVGFYSCYLVADRVTVHSKHNDDEQYM
WESSAGGSFTVRTDHGEPLGRGTKIVLHIKEDLAEYLEVNKIKEIVKKHS
QFIGYPIKLTVEKEREKEKKKTIKEKYTEDEELNKTKPIWTRNADDITQE
EYGDFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENKKR
KNNIKLYVRRVFIMDNCEDLIPEYLNFIKGVVDSEDLPLNISREMLQQNK
ILKVIRKNLVKKCLELFEELAEDKENYKKYYEQFSKNLKLGIHEDAQNRT
KLADLLRYHTSASGDEACSLKEYVSRMKENQKHIYYITGENRDQVANSSF
VERVKKRGYEVVYMTEPIDEYVVQQMREYDGKTLVSVTKEGLELPED
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 chain8u1n Chain A Residue 801 [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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PDB8u1n Structural dynamics of RAF1-HSP90-CDC37 and HSP90 complexes reveal asymmetric client interactions and key structural elements.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		N46 A50 M93 N101 S108 T110 G127 F129 G130 G132 F133 R391
Binding residue
(residue number reindexed from 1)		N40 A44 M87 N95 S102 T104 G121 F123 G124 G126 F127 R343
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0097718 disordered domain specific binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding
GO:0034605 cellular response to heat
GO:0050821 protein stabilization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0032991 protein-containing complex
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8u1n, PDBe:8u1n, PDBj:8u1n
PDBsum8u1n
PubMed38431713
UniProtA0A7E5VSK5

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