Structure of PDB 3ko1 Chain I Binding Site BS01

Receptor Information
>3ko1 Chain I (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 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 chain3ko1 Chain I 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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PDB3ko1 Crystal structure of group II chaperonin in the open state.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		Y50 G51 G103 K105 T106 S171 G417 G418 V502 E504 K509
Binding residue
(residue number reindexed from 1)		Y23 G24 G76 K78 T79 S144 G390 G391 V475 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
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Biological Process
External links
PDB RCSB:3ko1, PDBe:3ko1, PDBj:3ko1
PDBsum3ko1
PubMed20947016
UniProtQ877H2

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