Structure of PDB 5bn4 Chain A Binding Site BS01

Receptor Information
>5bn4 Chain A (length=567) Species: 228908 (Nanoarchaeum equitans Kin4-M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNRIISINGPLVIAKGKFSIFEVVRVGEEKLIGEVIGIENDKAYIQVYED
TNGLKVGEPVFNTGKPLTIELGPGLLANIFDGLGRPLKDIYEKTQSIYIP
KGIDLPTLDRKKVWEFIPKKKKGDTIKGGDIIGTVNENGFEHRIIVPPNV
EGKIEEIYEGNFTIEETIAIVNGKPIKLYHEWPIRKPRPYKEKLDYNYPF
ITGTRVLDIMFPIAKGGSAAVPGPFGSGKTVLNQQIAKWADSDIVIYIGC
GERGNEMTEVLEEFPKLKDPKTGKPLMYRTILIANTSNMPIAAREASIYL
GATIGEYFRDQGYSVVVNADSTSRWAEALREISSRLGEIPSEEGYPAYLL
RKLAEFYERSGRVRTLNDLEGSLTIIGAVSPPGGDFSEPVTQNTLRLVGA
LWALDSKLAYKRHYPAINYLISYTKQWEFVKKYFEELYEDVIEIREEFFA
ILKRESELMDIVSIVGPDALSDNEKIYLHMGRIIREGFLQQDAFDENDSY
SPLEKTIELMRIIHKYYVTVKQLLGKIPLEEIEQKGIHEKIIKLRYKSLK
EFREEIKAIEQEILSLL
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5bn4 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5bn4 Structural Basis for a Unique ATP Synthase Core Complex from Nanoarcheaum equitans
Resolution2.699 Å
Binding residue
(original residue number in PDB)		F225 G226 S227 G228 K229 T230 V231 R253 D320 Y414 Q491 D492 A493
Binding residue
(residue number reindexed from 1)		F225 G226 S227 G228 K229 T230 V231 R253 D320 Y414 Q491 D492 A493
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K229 E252 R253 K425
Catalytic site (residue number reindexed from 1) K229 E252 R253 K425
Enzyme Commision number 7.1.2.2: H(+)-transporting two-sector ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
GO:0046961 proton-transporting ATPase 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:5bn4, PDBe:5bn4, PDBj:5bn4
PDBsum5bn4
PubMed26370083
UniProtQ74MJ7|VATA_NANEQ V-type ATP synthase alpha chain (Gene Name=atpA)

[Back to BioLiP]