Structure of PDB 3eiu Chain A Binding Site BS01

Receptor Information
>3eiu Chain A (length=418) Species: 2209 (Methanosarcina mazei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGPLIFVEKTEPVGYNEIVNIKMGDGTVRRGQVLDSSADIVVVQVFFTGE
TLKLPASVDLLGRILSGSGEPRDGGPRIVPDQLLDINGAAMNPYARLPPK
DFIQTGISTIDGTNTLVRGQKLPIFSASGLPHNEIALQIARQASVPGSES
AFAVVFAAMGITNEEAQYFMSDFEKTGALERAVVFLNLADDPAVERIVTP
RMALTAAEYLAYEHGMHVLVILTDITNYAEALRQMGPGYMYTDLATLYER
AGIVKGAKGSVTQIPILSMPGDDITHPIPDLSGYITEGQIVVARELHRKG
IYPPINVLPSLSRLMNSGIGAGKTREDHKAVSDQMYAGYAEGRDLRGLVA
IVGKEALSERDTKFLEFADLFEDKFVRQGWNENRTIEDTLEIGWQILTHL
PENQLGRIDNKYIQKYHP
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3eiu Chain A Residue 461 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eiu A second transient position of ATP on its trail to the nucleotide-binding site of subunit B of the motor protein A(1)A(O) ATP synthase
Resolution3.43 Å
Binding residue
(original residue number in PDB)		D380 Q440
Binding residue
(residue number reindexed from 1)		D344 Q404
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H156 I185 T186 R349
Catalytic site (residue number reindexed from 1) H132 I161 T162 R313
Enzyme Commision number 3.6.3.14: Transferred entry: 7.1.2.2.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0033178 proton-transporting two-sector ATPase complex, catalytic domain

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3eiu, PDBe:3eiu, PDBj:3eiu
PDBsum3eiu
PubMed19138746
UniProtQ60187|VATB_METMA V-type ATP synthase beta chain (Gene Name=atpB)

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