Structure of PDB 7rhk Chain B Binding Site BS02

Receptor Information
>7rhk Chain B (length=418) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQSIDPLTNLMYVLWLFFVVMAWNWNCWLIPVRWAFPYQTPDNIHHWLLM
DYLCDLIYFLDITVFQTRLQFVRGGDIITDKKDMRNNYLKSRRFKMDLLS
LLPLVNPLLRLPRCLKYMAFFEFNSRLESILSKAYVYRVIRTTAYLLYSL
HLNSCLYYWASAYNSYIRCYYFAVKTLITIGGLPDPKTLFEIVFQLLNYF
TGVFAFSVMIGQMRDVVGAATAGQTYYRSCMDSTVKYMNFYKIPKSVQNR
VKTWYEYTWHSQGMLDESELMVQLPDKMRLDLAIDVNYNIVSKVALFQGC
DRQMIFDMLKRLRSVVYLPNDYVCKKGEIGREMYIIQAGQVQVLGGPDGK
SVLVTLKAGSVFGEISLLAVGGGNRRTANVVAHGFTNLFILDKKDLNEIL
VHYPESQKLLRKKARRML
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 chain7rhk Chain A Residue 1102 [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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PDB7rhk Structural mechanisms of assembly, permeation, gating, and pharmacology of native human rod CNG channel.
Resolution3.27 Å
Binding residue
(original residue number in PDB)		I844 F872
Binding residue
(residue number reindexed from 1)		I178 F206
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005221 intracellularly cyclic nucleotide-activated monoatomic cation channel activity

View graph for
Molecular Function
External links
PDB RCSB:7rhk, PDBe:7rhk, PDBj:7rhk
PDBsum7rhk
PubMed34699778
UniProtQ14028|CNGB1_HUMAN Cyclic nucleotide-gated channel beta-1 (Gene Name=CNGB1)

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