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Structure of PDB 8gcy Chain A Binding Site BS03

Receptor Information
>8gcy Chain A (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQAAADRRTVEKTWALMDAVVRLCQNPKLQLKNSPPYILDILPDTYQHLR
LILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQ
SQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFF
GDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIF
TRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFR
LSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSAEGFYLYPDGRS
YNKVTQEQFELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQ
ESDGQGCPFCRCEIKGTEPIIVDPFD
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 chain8gcy Chain A Residue 503 [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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PDB8gcy Co-crystal structure of CBL-B in complex with N-Aryl isoindolin-1-one inhibitor
Resolution1.81 Å
Binding residue
(original residue number in PDB)		P72 R141 T144 K145 L148 S218 T219 Y260 A262 F263 E268 L287 Y363 M366
Binding residue
(residue number reindexed from 1)		P36 R105 T108 K109 L112 S182 T183 Y224 A226 F227 E232 L251 Y312 M315
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:8gcy, PDBe:8gcy, PDBj:8gcy
PDBsum8gcy
PubMed38104184
UniProtQ13191|CBLB_HUMAN E3 ubiquitin-protein ligase CBL-B (Gene Name=CBLB)

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