Structure of PDB 3n23 Chain A Binding Site BS01
Receptor Information
>3n23 Chain A (length=992) Species:
9823
(Sus scrofa) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
MDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALT
PPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLY
LGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSIN
AEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDF
TNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQ
TPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVAN
VPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTL
TQNRMTVAHMWSDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLCNRA
VFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKIVEIP
FNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKEQPLD
EELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNFPLD
NLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGV
GIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQLDDI
LKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPASKKADIG
VAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLT
SNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAESDI
MKRQPRNPKTDKLVNEQLISMAYGQIGMIQALGGFFTYFVILAENGFLPI
HLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTPFFVTIVVVQW
ADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVALRMY
PLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY
Ligand information
Ligand ID
OBN
InChI
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKey
LPMXVESGRSUGHW-HBYQJFLCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
ACDLabs 10.04
O=C1OCC(=C1)C4CCC5(O)C3CCC6(O)CC(OC2OC(C(O)C(O)C2O)C)CC(O)C6(CO)C3C(O)CC45C
CACTVS 3.341
C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0
CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
CACTVS 3.341
C[CH]1O[CH](O[CH]2C[CH](O)[C]3(CO)[CH]4[CH](O)C[C]5(C)[CH](CC[C]5(O)[CH]4CC[C]3(O)C2)C6=CC(=O)OC6)[CH](O)[CH](O)[CH]1O
Formula
C29 H44 O12
Name
OUABAIN
ChEMBL
CHEMBL222863
DrugBank
DB01092
ZINC
ZINC000008143614
PDB chain
3n23 Chain A Residue 1 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure 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
]
PDB
3n23
Structural insights into the high affinity binding of cardiotonic steroids to the Na+,K+-ATPase.
Resolution
4.6 Å
Binding residue
(original residue number in PDB)
P118 D121 V322 A323 F783 T797 R880
Binding residue
(residue number reindexed from 1)
P94 D97 V298 A299 F759 T773 R856
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=8.52,Kd=3nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D369 D710 D714
Catalytic site (residue number reindexed from 1)
D345 D686 D690
Enzyme Commision number
7.2.2.13
: Na(+)/K(+)-exchanging ATPase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0005215
transporter activity
GO:0005391
P-type sodium:potassium-exchanging transporter activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0008556
P-type potassium transmembrane transporter activity
GO:0016887
ATP hydrolysis activity
GO:0030955
potassium ion binding
GO:0031402
sodium ion binding
GO:0046872
metal ion binding
GO:0051117
ATPase binding
Biological Process
GO:0002028
regulation of sodium ion transport
GO:0006813
potassium ion transport
GO:0006814
sodium ion transport
GO:0006883
intracellular sodium ion homeostasis
GO:0010248
establishment or maintenance of transmembrane electrochemical gradient
GO:0030007
intracellular potassium ion homeostasis
GO:0036376
sodium ion export across plasma membrane
GO:0055085
transmembrane transport
GO:0086009
membrane repolarization
GO:1902600
proton transmembrane transport
GO:1990573
potassium ion import across plasma membrane
Cellular Component
GO:0005886
plasma membrane
GO:0005890
sodium:potassium-exchanging ATPase complex
GO:0016020
membrane
GO:0016323
basolateral plasma membrane
GO:0030424
axon
GO:0042383
sarcolemma
GO:0042470
melanosome
GO:0042995
cell projection
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:3n23
,
PDBe:3n23
,
PDBj:3n23
PDBsum
3n23
PubMed
21182963
UniProt
P05024
|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)
[
Back to BioLiP
]