Structure of PDB 7ddk Chain D Binding Site BS01

Receptor Information
>7ddk Chain D (length=285) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKFIWNSEKKEFLGRTGGSWFKILLFYVIFYGCLAGIFIGTIQVMLLTIS
EFKPTYQDRVAPPGLTQIPQSQKTEISFRPNDPQSYESYVVSIVRFLEKY
KDLAQKDDMIFEDCGNVPSELKERGEYNNERGERKVCRFRLEWLGNCSGG
YKDGKPCVIIKLNRVLGFKPKPPKNESLETYPVMKYNPYVLPVHCTGKRD
EDKEKVGTMEYFGLGGYPGFPLQYYPYYGKLLQPKYLQPLMAVQFTNLTM
DTEIRIECKAYGENIGYSEKDRFQGRFDVKIEVKS
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7ddk Chain D Residue 501 [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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PDB7ddk Binding of cardiotonic steroids to Na + ,K + -ATPase in the E2P state.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		R27 I35 Y39 Y43
Binding residue
(residue number reindexed from 1)		R15 I23 Y27 Y31
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001671 ATPase activator activity
GO:0005391 P-type sodium:potassium-exchanging transporter activity
GO:0005515 protein binding
GO:0030674 protein-macromolecule adaptor activity
GO:0051117 ATPase binding
Biological Process
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0006883 intracellular sodium ion homeostasis
GO:0007155 cell adhesion
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0030007 intracellular potassium ion homeostasis
GO:0036376 sodium ion export across plasma membrane
GO:0045087 innate immune response
GO:0055085 transmembrane transport
GO:0086009 membrane repolarization
GO:1902600 proton transmembrane transport
GO:1903278 positive regulation of sodium ion export across plasma membrane
GO:1903288 positive regulation of potassium ion import across plasma membrane
GO:1903408 positive regulation of P-type sodium:potassium-exchanging transporter activity
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005890 sodium:potassium-exchanging ATPase complex
GO:0016324 apical plasma membrane
GO:0042383 sarcolemma

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ddk, PDBe:7ddk, PDBj:7ddk
PDBsum7ddk
PubMed33318128
UniProtP05027|AT1B1_PIG Sodium/potassium-transporting ATPase subunit beta-1 (Gene Name=ATP1B1)

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