Structure of PDB 7rgg Chain B Binding Site BS01

Receptor Information
>7rgg Chain B (length=403) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTL
QTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYE
SAKKQSGGKVADKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLK
YAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVT
SLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIG
YYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPI
TGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVV
PNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDP
RRE
Ligand information
Ligand ID04A
InChIInChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
InChIKeyMDJIPXYRSZHCFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4
ACDLabs 12.01O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
FormulaC24 H24 N6 O2 S3
NameN,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide);
BPTES
ChEMBLCHEMBL2177757
DrugBank
ZINCZINC000004426660
PDB chain7rgg Chain A Residue 601 [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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PDB7rgg New insights into the molecular mechanisms of glutaminase C inhibitors in cancer cells using serial room temperature crystallography.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		K320 L321 F322 Y394
Binding residue
(residue number reindexed from 1)		K178 L179 F180 Y252
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7rgg, PDBe:7rgg, PDBj:7rgg
PDBsum7rgg
PubMed34954143
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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