Structure of PDB 5uqe Chain B Binding Site BS01

Receptor Information
>5uqe Chain B (length=505) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQT
TSDGVMLDKDLFKKCVQSNIVLLTQAFRRKLVIPDFMSFTSHIDELYESA
KKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCV
KPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGA
IVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRN
FAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGG
FCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGI
LLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAK
KLDPRREGGDQRVKSVINLLFAAYTGDVSALRRFALSAMDMEQRDYDSRT
ALHVAAAEGHVEVVKFLLEACKVNPFPKDRWNNTPMDEALHFGHHDVFKI
LQEYQ
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 chain5uqe Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uqe The origin and evolution of human glutaminases and their atypical C-terminal ankyrin repeats.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		L321 F322 N324 E325 D327 Y394
Binding residue
(residue number reindexed from 1)		L183 F184 N186 E187 D189 Y256
Annotation score1
Binding affinityBindingDB: IC50=100nM,Kd=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) S286 K289 Y414 Y466 V484
Catalytic site (residue number reindexed from 1) S148 K151 Y276 Y328 V346
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:5uqe, PDBe:5uqe, PDBj:5uqe
PDBsum5uqe
PubMed28526749
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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