Structure of PDB 4jkt Chain D Binding Site BS01

Receptor Information
>4jkt Chain D (length=388) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEDLLFYTIQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTVML
DKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGK
VADLWGVSVCTVDGQRHSIGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVH
RYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFD
YVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTD
MVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNT
LSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLD
KMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRR
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 chain4jkt Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jkt Active Glutaminase C Self-assembles into a Supratetrameric Oligomer That Can Be Disrupted by an Allosteric Inhibitor.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		R322 K325 L326 F327 L328 N329 E330 Y399
Binding residue
(residue number reindexed from 1)		R161 K164 L165 F166 L167 N168 E169 Y238
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.09,IC50=80.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) S291 K294 Y419 Y471 V489
Catalytic site (residue number reindexed from 1) S130 K133 Y258 Y310 V328
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
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Biological Process
External links
PDB RCSB:4jkt, PDBe:4jkt, PDBj:4jkt
PDBsum4jkt
PubMed23935106
UniProtD3Z7P3|GLSK_MOUSE Glutaminase kidney isoform, mitochondrial (Gene Name=Gls)

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