Structure of PDB 3j1f Chain R Binding Site BS01

Receptor Information
>3j1f Chain R (length=505) Species: 146920 (Acidianus tengchongensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKEAVRANIAAVKAVEEALKSTYGPRGMDKMLVDSLGDITITNDGATILD
KMDLQHPAAKLLVQIAKGQDEETADGTKTAVIFSGELVKKAEDLLYKDVH
PTIIISGYKKAEEVALQTIQELAQTVSINDTDLLRKIAMTSLSSKAVAGA
REYIADIVVKAVTQVAELRGDKWYVDLDNIQIVKKAGGSINDTQLVYGIV
VDKEVVHPGMPKRLENAKIALIDASLEVEKPELDAEIRINDPTQMQKFLD
EEENLIKEKVDKILATGANVIICQKGIDEVAQSYLAKKGVLAVRRAKKSD
LEKLARATGGRVVSNIDEISEQDLGYASLIEERKVGEDKMVFVEGAKNPK
SISILIRGGLERLVDETERALRDALGTVADVIKDGRAIAGGGAVEIEIAK
KLRKYAPQVGGKEQLAVEAYANALESLVSILIENAGFDPIDLLMKLRSTH
ENENNKWYGIDLYAGQPVDMWQKGVIEPALVKMNAIKAATEAATLVLRID
DVVSA
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 chain3j1f Chain R Residue 800 [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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PDB3j1f Flexible interwoven termini determine the thermal stability of thermosomes.
Resolution6.2 Å
Binding residue
(original residue number in PDB)		Y50 G51 P52 D102 G103 T104 K105 T106 G417 G418 L489 M497 E504 K509
Binding residue
(residue number reindexed from 1)		Y23 G24 P25 D75 G76 T77 K78 T79 G390 G391 L462 M470 E477 K482
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D71 T104 K105 D400
Catalytic site (residue number reindexed from 1) D44 T77 K78 D373
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3j1f, PDBe:3j1f, PDBj:3j1f
PDBsum3j1f
PubMed23709365
UniProtQ877H2

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