Structure of PDB 7ny1 Chain E Binding Site BS01

Receptor Information
>7ny1 Chain E (length=829) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EATPGGGRVVPEDMLQTDTRVGLTSEEVVQRRRKYGLNQMKEEKENHFLK
FLGFFVGPIQFVMEGAAVLAAGLEDWVDFGVICGLLLLNAVVGFVQEFQA
GSIVDELKKTLALKAVVLRDGTLKEIEAPEVVPGDILQVEEGTIIPADGR
IVTDDAFLQVDQSALTGESLAVDKHKGDQVFASSAVKRGEAFVVITATGD
NTFGHFTEVLNGIGTILLILVIFTLLIVWVSSFYRSNPIVQILEFTLAIT
IIGVPVGLPAVVTTTMAVGAAYLAKKKAIVQKLSAIESLAGVEILCSDKT
GTLTKNKLSLHDPYTVAGVDPEDLMLTACLAASRKKKGIDAIDKAFLKSL
KYYPRAKSVLSKYKVLQFHPFDPVSKKVVAVVESPQGERITCVKGAPLFV
LKTVEEDHPIPEEVDQAYKNKVAEFATRGFRSLGVARKRGEGSWEILGIM
PCMDPPRHDTYKTVCEAKTLGLSIKMLTGDAVGIARETSRQLGLGTNIYN
AERLGLGGGGDMPGSEVYDFVEAADGFAEVFPQHKYNVVEILQQRGYLVA
MTGDGVNDAPSLKKADTGIAVEGSSDAARSAADIVFLAPGLGAIIDALKT
SRQIFHRMYAYVVYRIALSIHLEIFLGLWIAILNRSLNIELVVFIAIFAD
VATLAIAYDNAPYSQTPVKWNLPKLWGMSVLLGVVLAVGTWITVTTMYAQ
GENGGIVQNFGNMDEVLFLQISLTENWLIFITRANGPFWSSIPSWQLSGA
IFLVDILATCFTIWGWFEHSDTSIVAVVRIWIFSFGIFCIMGGVYYILQD
SPKGNQKQRSLEDFVVSLQRVSTQHEKSQ
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 chain7ny1 Chain E Residue 1001 [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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PDB7ny1 Structure of the hexameric fungal plasma membrane proton pump in its autoinhibited state.
Resolution3.26 Å
Binding residue
(original residue number in PDB)		T380 I422 F451 K456 V458 K474 A476 L513 G559 D560
Binding residue
(residue number reindexed from 1)		T300 I342 F371 K376 V378 K394 A396 L433 G479 D480
Annotation score5
Enzymatic activity
Enzyme Commision number 7.1.2.1: P-type H(+)-exporting transporter.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005215 transporter activity
GO:0005524 ATP binding
GO:0008553 P-type proton-exporting transporter activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Biological Process
GO:0006812 monoatomic cation transport
GO:0051453 regulation of intracellular pH
GO:0120029 proton export across plasma membrane
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ny1, PDBe:7ny1, PDBj:7ny1
PDBsum7ny1
PubMed34757782
UniProtP07038|PMA1_NEUCR Plasma membrane ATPase (Gene Name=pma-1)

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