Structure of PDB 7f8y Chain A Binding Site BS01

Receptor Information
>7f8y Chain A (length=438) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVS
NLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTWNLVAIS
LERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFT
KNNNQTANMCRFLLPNDVMQQSWHTFLLLILFLIPGIVMMVAYGLISLEL
YQGINIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELD
KAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRA
ALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAK
RVITTFRTGTWDAYAANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRA
YDTASAERRLSGTPISFILLLSYTSSCVNPIIYCFMNK
Ligand information
Ligand ID1OZ
InChIInChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
InChIKeyNFHRQQKPEBFUJK-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=NC(C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5
CACTVS 3.385CN1C(=O)[CH](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15
CACTVS 3.385CN1C(=O)[C@@H](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15
FormulaC25 H20 N4 O2
NameN-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
ChEMBLCHEMBL9506
DrugBank
ZINCZINC000001847292
PDB chain7f8y Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f8y Structures of the human cholecystokinin receptors bound to agonists and antagonists.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N98 T117 T118 M121 Y176 A332 N333 R336 A343 L347 I352
Binding residue
(residue number reindexed from 1)		N62 T81 T82 M85 Y140 A395 N396 R399 A406 L410 I415
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7f8y, PDBe:7f8y, PDBj:7f8y
PDBsum7f8y
PubMed34556863
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P32238|CCKAR_HUMAN Cholecystokinin receptor type A (Gene Name=CCKAR)

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