Structure of PDB 8qng Chain A Binding Site BS01

Receptor Information
>8qng 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]
QAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRL
ILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQS
QDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFG
DKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFT
RLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRL
SCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSY
NPDLTGLCEPKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMC
TSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD
Ligand information
Ligand IDW89
InChIInChI=1S/C27H26N4O3/c32-26(21-11-5-4-10-20(21)18-31-14-16-34-17-15-31)30-25-27(33)28-23-13-7-6-12-22(23)24(29-25)19-8-2-1-3-9-19/h1-13,25H,14-18H2,(H,28,33)(H,30,32)/t25-/m1/s1
InChIKeyNBCFKFUKUXVZQS-RUZDIDTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=N[C@@H](C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5
CACTVS 3.385O=C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NC(C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5
FormulaC27 H26 N4 O3
Name2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
ChEMBL
DrugBank
ZINCZINC000040563713
PDB chain8qng 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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PDB8qng Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Activation of Immune Response in Cancer Cell Targeting
Resolution2.197 Å
Binding residue
(original residue number in PDB)		K145 L148 H152 A262 F263 Y363 M366
Binding residue
(residue number reindexed from 1)		K108 L111 H115 A225 F226 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
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Biological Process
External links
PDB RCSB:8qng, PDBe:8qng, PDBj:8qng
PDBsum8qng
PubMed38116444
UniProtQ13191|CBLB_HUMAN E3 ubiquitin-protein ligase CBL-B (Gene Name=CBLB)

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