Structure of PDB 1a6e Chain A Binding Site BS01

Receptor Information
>1a6e Chain A (length=503) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REQGKNAQRNNIEAAKAIADAVRTTLGPKGMDKMLVDSIGDIIISNDGAT
ILKEMDVEHPTAKMIVEVSKAQDTAVGDGTTTAVVLSGELLKQAETLLDQ
GVHPTVISNGYRLAVNEARKIIDEIAEKSTDDATLRKIALTALSGKNTGL
SNDFLADLVVKAVNAVAEVRDGKTIVDTANIKVDKKNGGSVNDTQFISGI
VIDKEKVHSKMPDVVKNAKIALIDSALEIKKTEIEAKVQISDPSKIQDFL
NQETNTFKQMVEKIKKSGANVVLCQKGIDDVAQHYLAKEGIYAVRRVKKS
DMEKLAKATGAKIVTDLDDLTPSVLGEAETVEERKIGDDRMTFVMGCKNP
KAVSILIRGGTDHVVSEVERALNDAIRVVAITKEDGKFLWGGGAVEAELA
MRLAKYANSVGGREQLAIEAFAKALEIIPRTLAENAGIDPINTLIKLKAD
DEKGRISVGVDLDNNGVGDMKAKGVVDPLRVKTHALESAVEVATMILRID
DVI
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 A Residue 898 [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)		L42 G43 P44 D94 G95 T97 T98 T157 S160 G408 L448 V491 D493
Binding residue
(residue number reindexed from 1)		L26 G27 P28 D78 G79 T81 T82 T141 S144 G392 L432 V475 D477
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D63 T96 T97 D390
Catalytic site (residue number reindexed from 1) D47 T80 T81 D374
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
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Biological Process
External links
PDB RCSB:1a6e, PDBe:1a6e, PDBj:1a6e
PDBsum1a6e
PubMed9546398
UniProtP48424|THSA_THEAC Thermosome subunit alpha (Gene Name=thsA)

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