Structure of PDB 8qnh Chain A Binding Site BS01

Receptor Information
>8qnh Chain A (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLR
LILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQ
SQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFF
GDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIF
TRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFR
LSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRS
YNPDLTGLCEKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMC
TSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD
Ligand information
Ligand IDZ3N
InChIInChI=1S/C30H34F3N5O/c1-19-6-5-9-37(15-19)16-21-10-24-25(26(11-21)30(31,32)33)17-38(27(24)39)23-8-4-7-22(12-23)29(13-20(2)14-29)28-35-34-18-36(28)3/h4,7-8,10-12,18-20H,5-6,9,13-17H2,1-3H3/t19-,20-,29+/m0/s1
InChIKeyHUOLMBXGHHSYHC-QWQFASRJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C
CACTVS 3.385C[CH]1CCCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C
CACTVS 3.385C[C@H]1CCCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C
ACDLabs 12.01Cn1cnnc1C1(CC(C)C1)c1cc(ccc1)N1Cc2c(cc(cc2C(F)(F)F)CN2CCCC(C)C2)C1=O
OpenEye OEToolkits 2.0.7C[C@H]1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C
FormulaC30 H34 F3 N5 O
Name2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
ChEMBL
DrugBank
ZINC
PDB chain8qnh Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qnh Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Activation of Immune Response in Cancer Cell Targeting
Resolution2.001 Å
Binding residue
(original residue number in PDB)		R141 T144 K145 L148 S218 T219 Y260 A262 F263 T265 E268 L287 Y363 M366
Binding residue
(residue number reindexed from 1)		R105 T108 K109 L112 S182 T183 Y224 A226 F227 T229 E232 L251 Y320 M323
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Molecular Function
GO:0001784 phosphotyrosine residue binding
GO:0004842 ubiquitin-protein transferase activity
GO:0005509 calcium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0007166 cell surface receptor signaling pathway
GO:0023051 regulation of signaling

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8qnh, PDBe:8qnh, PDBj:8qnh
PDBsum8qnh
PubMed38116444
UniProtQ13191|CBLB_HUMAN E3 ubiquitin-protein ligase CBL-B (Gene Name=CBLB)

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