Structure of PDB 5zkb Chain A Binding Site BS01

Receptor Information
>5zkb Chain A (length=381) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLA
CADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNARVMNLLI
ISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIV
GVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSR
IADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLS
PEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKY
LPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIG
YWLCYINSTINPACYALCNATFKKTFKHLLM
Ligand information
Ligand ID82F
InChIInChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1
InChIKeyMZDYABXXPZNUCT-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4
CACTVS 3.385CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24
OpenEye OEToolkits 2.0.6CCCN(CCC)CC1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4
CACTVS 3.385CCCN(CCC)C[CH]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24
FormulaC27 H38 N6 O2
NameN-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
ChEMBLCHEMBL1318307
DrugBank
ZINCZINC000022454208
PDB chain5zkb Chain A Residue 1201 [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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PDB5zkb Structural insights into the subtype-selective antagonist binding to the M2muscarinic receptor
Resolution2.95 Å
Binding residue
(original residue number in PDB)		W99 L100 D103 Y104 S107 N108 V111 A191 W400 Y403 N404 Y426 C429 Y430
Binding residue
(residue number reindexed from 1)		W83 L84 D87 Y88 S91 N92 V95 A175 W325 Y328 N329 Y351 C354 Y355
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2.0nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0016907 G protein-coupled acetylcholine receptor activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5zkb, PDBe:5zkb, PDBj:5zkb
PDBsum5zkb
PubMed30420692
UniProtP08172|ACM2_HUMAN Muscarinic acetylcholine receptor M2 (Gene Name=CHRM2);
P0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC)

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