Structure of PDB 7rhj Chain D Binding Site BS01

Receptor Information
>7rhj Chain D (length=450) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVIDPSGNTYYNWLFCITLPVMYNWTMVIARACFDELQSDYLEYWLILDY
VSDIVYLIDMFVRTRTGYLEQGLLVKEELKLINKYKSNLQFKLDVLSLIP
TDLLYFKLGWNYPEIRLNRLLRFSRMFEFFQRTETRTNYPNIFRISNLVM
YIVIIIHWNACVFYSISKAIGFGNDTWVYPDINDPEFGRLARKYVYSLYW
STLTLTTIGETPPPVRDSEYVFVVVDFLIGVLIFATIVGNIGSMISNMNA
ARAEFQARIDAIKQYMHFRNVSKDMEKRVIKWFDYLWTNKKTVDEKEVLK
YLPDKLRAEIAINVHLDTLKKVRIFADCEAGLLVELVLKLQPQVYSPGDY
ICKKGDIGREMYIIKEGKLAVVADDGVTQFVVLSDGSYFGEISILNIKGS
KAGNRRTANIKSIGYSDLFCLSKDDLMEALTEYPDAKTMLEEKGKQILMK
Ligand information
Ligand ID5H0
InChIInChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
InChIKeyHSUGRBWQSSZJOP-LEWJYISDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)O[C@H]1[C@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O
ACDLabs 12.01CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
OpenEye OEToolkits 2.0.7CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
FormulaC22 H26 N2 O4 S
Name(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
ChEMBLCHEMBL1397935
DrugBank
ZINCZINC000000601259
PDB chain7rhj Chain D Residue 801 [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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PDB7rhj Structural mechanisms of assembly, permeation, gating, and pharmacology of native human rod CNG channel.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		T361 T362 I363 V386 F389 V393
Binding residue
(residue number reindexed from 1)		T206 T207 I208 V231 F234 V238
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005221 intracellularly cyclic nucleotide-activated monoatomic cation channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rhj, PDBe:7rhj, PDBj:7rhj
PDBsum7rhj
PubMed34699778
UniProtP29973|CNGA1_HUMAN Cyclic nucleotide-gated channel alpha-1 (Gene Name=CNGA1)

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