Structure of PDB 7rgg Chain D Binding Site BS01

Receptor Information
>7rgg Chain D (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQ
TTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYES
AKKQSGGKVADKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKY
AIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTS
LIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGY
YLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPIT
GERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVP
NVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPR
RE
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 D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 D327 Y394 K398
Binding residue
(residue number reindexed from 1)		K177 L178 F179 D184 Y251 K255
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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