Structure of PDB 8bsl Chain A Binding Site BS01

Receptor Information
>8bsl Chain A (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLT
LQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELY
ESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQ
SCVKPLKYAIAVNDLGTEYVHRYVGKEPSGNKLFLNEDDKPHNPMVNAGA
IVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRN
FAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGG
FCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGI
LLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAK
KLDPRREG
Ligand information
Ligand IDR90
InChIInChI=1S/C16H18N8OS2/c17-13-20-23-16(26-13)24-7-6-11(9-24)18-14-21-22-15(27-14)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1
InChIKeyXEPCFWCPQXKTNL-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)N
CACTVS 3.385Nc1sc(nn1)N2CC[C@H](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)N
FormulaC16 H18 N8 O S2
Name~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide
ChEMBLCHEMBL4438255
DrugBank
ZINC
PDB chain8bsl Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bsl Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		K320 L321 F322 L323 Y394
Binding residue
(residue number reindexed from 1)		K182 L183 F184 L185 Y256
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.2: glutaminase.
Gene Ontology
Molecular Function
GO:0004359 glutaminase activity
Biological Process
GO:0006541 glutamine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8bsl, PDBe:8bsl, PDBj:8bsl
PDBsum8bsl
PubMed31199640
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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