Structure of PDB 1a6e Chain B Binding Site BS01

Receptor Information
>1a6e Chain B (length=502) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAMKENIEAAIAISNSVRSSLGPRGMDKMLVDSLGDIVITNDGVTILKE
MDVEHPAAKMMVEVSKTQDSFVGDGTTTAVIIAGGLLQQAQGLINQNVHP
TVISEGYRMASEEAKRVIDEISTKIGADEKALLLKMAQTSLNSKSASVAK
DKLAEISYEAVKSVAELRDGKYYVDFDNIQVVKKQGGAIDDTQLINGIIV
DKEKVHPGMPDVVKDAKIALLDAPLEIKKPEFDTNLRIEDPSMIQKFLAQ
EENMLREMVDKIKSVGANVVITQKGIDDMAQHYLSRAGIYAVRRVKKSDM
DKLAKATGASIVSTIDEISSSDLGTAERVEQVKVGEDYMTFVTGCKNPKA
VSILVRGETEHVVDEMERSITDSLHVVASALEDGAYAAGGGATAAEIAFR
LRSYAQKIGGRQQLAIEKFADAIEEIPRALAENAGLDPIDILLKLRAEHA
KGNKTYGINVFTGEIEDMVKNGVIEPIRVGKQAIESATEAAIMILRIDDV
IA
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 chain1a6e Chain B Residue 998 [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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PDB1a6e Crystal structure of the thermosome, the archaeal chaperonin and homolog of CCT.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L41 G42 P43 D93 G94 T96 T97 T158 S162 G409 L449 V479 V492
Binding residue
(residue number reindexed from 1)		L22 G23 P24 D74 G75 T77 T78 T139 S143 G390 L430 V460 V473
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D62 T95 T96 D391
Catalytic site (residue number reindexed from 1) D43 T76 T77 D372
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1a6e, PDBe:1a6e, PDBj:1a6e
PDBsum1a6e
PubMed9546398
UniProtP48425|THSB_THEAC Thermosome subunit beta (Gene Name=thsB)

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