Structure of PDB 6r0w Chain E Binding Site BS01

Receptor Information
>6r0w Chain E (length=462) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLKKEYTGITYISGPLLFVENAKDLAYGAIVDIKDGTGRVRGGQVIEVSE
EYAVIQVFEETTGLDLATTSVSLVEDVARLGVSKEMLGRRFNGIGKPIDG
LPPITPEKRLPITGLPLNPVARRKPEQFIQTGISTIDVMNTLVRGQKLPI
FSGSGLPANEIAAQIARQATVRPDLSGEGEKEEPFAVVFAAMGITQRELS
YFIQEFERTGALSRSVLFLNKADDPTIERILTPRMALTVAEYLAFEHDYH
VLVILTDMTNYCEALREIGAAREEIPGRRGYPGYMYTDLATIYERAGVVE
GKKGSVTQIPILSMPDDDRTHPIPDLTGYITEGQIQLSRELHRKGIYPPI
DPLPSLSRLMNNGVGKGKTREDHKQVSDQLYSAYANGVDIRKLVAIIGED
ALTENDRRYLQFADAFERFFINQGQQNRSIEESLQIAWALLSMLPQGELK
RISKDHIGKYYG
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 chain6r0w Chain E Residue 501 [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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PDB6r0w Structure and conformational plasticity of the intact Thermus thermophilus V/A-type ATPase.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		R274 E275
Binding residue
(residue number reindexed from 1)		R272 E273
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A160 I196 T197 R360
Catalytic site (residue number reindexed from 1) A158 I194 T195 R358
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6r0w, PDBe:6r0w, PDBj:6r0w
PDBsum6r0w
PubMed31439765
UniProtQ56404|VATB_THET8 V-type ATP synthase beta chain (Gene Name=atpB)

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