Structure of PDB 3rus Chain B Binding Site BS01

Receptor Information
>3rus Chain B (length=516) Species: 39152 (Methanococcus maripaludis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPGVLPENMKRYMGRDAQRMNILAGRIIAETVRSTLGPKGMDKMLVDDLG
DVVVTNDGVTILREMSVEHPAAKMLIEVAKTQEKEVGDGTTTAVVVAGEL
LRKAEELLDQNVHPTIVVKGYQAAAQKAQELLKTIACEVGAQDKEILTKI
AMTSITGKGAEKAKEKLAEIIVEAVSAVVDDEGKVDKDLIKIEKKSGASI
DDTELIKGVLVDKERVSAQMPKKVTDAKIALLNCAIEIKETETDAEIRIT
DPAKLMEFIEQEEKMLKDMVAEIKASGANVLFCQKGIDDLAQHYLAKEGI
VAARRVKKSDMEKLAKATGANVIAAIAALSAQDLGDAGLVEERKISGDSM
IFVEECKHPKAVTMLIRGTTEHVIEEVARAVDDAVGVVGCTIEDGRIVSG
GGSTEVELSMKLREYAEGISGREQLAVRAFADALEVIPRTLAENAGLDAI
EILVKVRAAHASNGNKCAGLNVFTGAVEDMCENGVVEPLRVKTQAIQSAA
ESTEMLLRIDDVIAAE
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 chain3rus Chain B Residue 545 [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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PDB3rus Mechanism of nucleotide sensing in group II chaperonins.
Resolution2.338 Å
Binding residue
(original residue number in PDB)		L39 G40 G92 T94 T95 G403 G404 V488 E490
Binding residue
(residue number reindexed from 1)		L36 G37 G89 T91 T92 G400 G401 V485 E487
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D60 T93 T94 D386
Catalytic site (residue number reindexed from 1) D57 T90 T91 D383
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
GO:0046872 metal ion 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:3rus, PDBe:3rus, PDBj:3rus
PDBsum3rus
PubMed22193720
UniProtQ877G8

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