Structure of PDB 5ze9 Chain D Binding Site BS01

Receptor Information
>5ze9 Chain D (length=453) Species: 768486 (Enterococcus hirae ATCC 9790) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEYRTIKEVVGPLMAVEKVSGVKYEELIEVRMQNGEIRRGQVLEVQEDKA
MVQIFEGTSGINYKNSSVRFLGHPLQLGVSEDMIGRVFDGLGRPKDNGPE
ILPEKYLDINGEVINPIARDYPDEFIQTGISAIDHLNTLVRGQKLPVFSG
SGLPHKELAAQIARQATVLDSSDDFAVVFAAIGITFEEAEFFMEDFRQTG
AIDRSVMFMNLANDPAIERIATPRMALTAAEYLAYEKGMHVLVIMTDMTN
YAEALREISAARREVPGRRGYPGYLYTNLATLFERAGRIRGLKGSVTQIP
ILTMPEDDKTHPIPDLTGYITEGQIILTRELYKSGIQPPIDVLPSLSRLK
DKGTGAGKTREDHAATMNQLFAAYAQGKQAKELAVVLGESALSDIDKIYA
KFAERFENEYVNQGFYTNRTITETLDLGWELLAMLPRTELKRIKDDLLDK
YLP
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 chain5ze9 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

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PDB5ze9 Metastable asymmetrical structure of a shaftless V1motor.
Resolution2.102 Å
Binding residue
(original residue number in PDB)		Y321 R350
Binding residue
(residue number reindexed from 1)		Y319 R348
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H157 I186 T187 R350
Catalytic site (residue number reindexed from 1) H155 I184 T185 R348
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:0006814 sodium ion transport
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:5ze9, PDBe:5ze9, PDBj:5ze9
PDBsum5ze9
PubMed30729160
UniProtQ08637|NTPB_ENTHA V-type sodium ATPase subunit B (Gene Name=ntpB)

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