Structure of PDB 4xcd Chain E Binding Site BS01

Receptor Information
>4xcd Chain E (length=501) Species: 273057 (Saccharolobus solfataricus P2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGKEALRANIAAVKAIEEALKSTYGPRGMDKMLVDSLGDITITNDGATIL
DKMDLQHPTGKLLVQIAKGQDEETADGTKTAVILAGELAKKAEDLLYKEI
HPTIIVSGYKKAEEIALKTIQEIAQPVTINDTDVLRKVALTSLGSKAVAG
AREYLADLVVKAVAQVAELRGDKWYVDLDNVQIVKKHGGSVNDTQLVYGI
VVDKEVVHPGMPKRIENAKIALLDASVEKPELDAEIRIQMHKFLEEEENI
LKEKVDKIAATGNVVICQKGIDEVAQHYLAKKGILAVRRAKKSDLEKLAR
ATGGRVISNIDELTSQDLGYAALVEERKVGEDKMVFVEGAKNPKSVSILI
RGGLERVVDETERALRDALGTVADVIRDGRAVAGGGAVEIEIAKRLRKYA
PQVGGKEQLAIEAYANAIEGLIMILAENAGLDPIDKLMQLRSLHENETNK
WYGLNLFTGNPEDMWKLGVIEPALVKMNAVKAATEAVTLVLRIDDIVAAG
K
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 chain4xcd Chain E Residue 600 [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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PDB4xcd Structural and Functional Insights into the Evolution and Stress Adaptation of Type II Chaperonins.
Resolution3.79 Å
Binding residue
(original residue number in PDB)		Y52 P54 D104 G105 K107 T108 S173 G419 G420 L491 E506
Binding residue
(residue number reindexed from 1)		Y24 P26 D76 G77 K79 T80 S145 G384 G385 L456 E471
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D73 T106 K107 D402
Catalytic site (residue number reindexed from 1) D45 T78 K79 D367
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4xcd, PDBe:4xcd, PDBj:4xcd
PDBsum4xcd
PubMed26853941
UniProtQ9V2T8|THSB_SACS2 Thermosome subunit beta (Gene Name=thsB)

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