Structure of PDB 8ct2 Chain A Binding Site BS01

Receptor Information
>8ct2 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEFKKKLFWRAVVAEFLATTLFVFISIGSALGFKYPVGNNQTAVQDNVKV
SLAFGLSIATLAQSVGHISGAHLNPAVTLGLLLSCQISIFRALMYIIAQC
VGAIVATAILSGITSSLTGNSLGRNDLADGVNSGQGLGIEIIGTLQLVLC
VLATTDRRRRDLGGSAPLAIGLSVALGHLLAIDYTGCGINPARSFGSAVI
THNFSNHWIFWVGPFIGGALAVLIYDFILAPRSSDLTDRVKVWTSGQ
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 chain8ct2 Chain A Residue 302 [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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PDB8ct2 Architecture of the human erythrocyte ankyrin-1 complex.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G136 G140
Binding residue
(residue number reindexed from 1)		G134 G138
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005223 intracellularly cGMP-activated cation channel activity
GO:0005267 potassium channel activity
GO:0005372 water transmembrane transporter activity
GO:0005515 protein binding
GO:0008519 ammonium channel activity
GO:0015079 potassium ion transmembrane transporter activity
GO:0015168 glycerol transmembrane transporter activity
GO:0015250 water channel activity
GO:0015267 channel activity
GO:0022857 transmembrane transporter activity
GO:0030184 nitric oxide transmembrane transporter activity
GO:0035379 carbon dioxide transmembrane transporter activity
GO:0042802 identical protein binding
GO:0046875 ephrin receptor binding
GO:0140070 hydrogen peroxide channel activity
Biological Process
GO:0003091 renal water homeostasis
GO:0003094 glomerular filtration
GO:0003097 renal water transport
GO:0006813 potassium ion transport
GO:0006833 water transport
GO:0006884 cell volume homeostasis
GO:0006972 hyperosmotic response
GO:0009992 intracellular water homeostasis
GO:0010761 fibroblast migration
GO:0010763 positive regulation of fibroblast migration
GO:0015670 carbon dioxide transport
GO:0015793 glycerol transmembrane transport
GO:0016477 cell migration
GO:0019233 sensory perception of pain
GO:0019725 cellular homeostasis
GO:0019934 cGMP-mediated signaling
GO:0021670 lateral ventricle development
GO:0030157 pancreatic juice secretion
GO:0030185 nitric oxide transport
GO:0030950 establishment or maintenance of actin cytoskeleton polarity
GO:0032940 secretion by cell
GO:0033326 cerebrospinal fluid secretion
GO:0033363 secretory granule organization
GO:0034644 cellular response to UV
GO:0035377 transepithelial water transport
GO:0035378 carbon dioxide transmembrane transport
GO:0042060 wound healing
GO:0042476 odontogenesis
GO:0043066 negative regulation of apoptotic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0044241 lipid digestion
GO:0045766 positive regulation of angiogenesis
GO:0046878 positive regulation of saliva secretion
GO:0048146 positive regulation of fibroblast proliferation
GO:0048593 camera-type eye morphogenesis
GO:0050829 defense response to Gram-negative bacterium
GO:0050891 multicellular organismal-level water homeostasis
GO:0051458 corticotropin secretion
GO:0051649 establishment of localization in cell
GO:0055085 transmembrane transport
GO:0070295 renal water absorption
GO:0070301 cellular response to hydrogen peroxide
GO:0071260 cellular response to mechanical stimulus
GO:0071280 cellular response to copper ion
GO:0071288 cellular response to mercury ion
GO:0071300 cellular response to retinoic acid
GO:0071320 cellular response to cAMP
GO:0071456 cellular response to hypoxia
GO:0071472 cellular response to salt stress
GO:0071474 cellular hyperosmotic response
GO:0071549 cellular response to dexamethasone stimulus
GO:0071732 cellular response to nitric oxide
GO:0071805 potassium ion transmembrane transport
GO:0072220 metanephric descending thin limb development
GO:0072230 metanephric proximal straight tubule development
GO:0072232 metanephric proximal convoluted tubule segment 2 development
GO:0072239 metanephric glomerulus vasculature development
GO:0072488 ammonium transmembrane transport
GO:0080170 hydrogen peroxide transmembrane transport
GO:0098655 monoatomic cation transmembrane transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0005903 brush border
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0030424 axon
GO:0031526 brush border membrane
GO:0031965 nuclear membrane
GO:0042383 sarcolemma
GO:0045177 apical part of cell
GO:0070062 extracellular exosome
GO:0170014 ankyrin-1 complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ct2, PDBe:8ct2, PDBj:8ct2
PDBsum8ct2
PubMed35835865
UniProtP29972|AQP1_HUMAN Aquaporin-1 (Gene Name=AQP1)

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