Structure of PDB 5wj6 Chain A Binding Site BS01

Receptor Information
>5wj6 Chain A (length=410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTL
QTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYE
SAKKQSGGKVADYIPQLAKFSPDLWGVSVCTADGQRHSTGDTKVPFCLQS
CVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNA
GAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGD
RNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLAN
GGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAG
GILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHF
AKKLDPRREG
Ligand information
Ligand IDB4A
InChIInChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)
InChIKeyMRYCNTHLPRENBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5
FormulaC25 H26 N8 O2 S2
Name2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
ChEMBLCHEMBL3770617
DrugBank
ZINCZINC000653714978
PDB chain5wj6 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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PDB5wj6 Characterization of the interactions of potent allosteric inhibitors with glutaminase C, a key enzyme in cancer cell glutamine metabolism.
Resolution2.445 Å
Binding residue
(original residue number in PDB)		R317 K320 L321 F322 L323 N324 E325 Y394
Binding residue
(residue number reindexed from 1)		R181 K184 L185 F186 L187 N188 E189 Y258
Annotation score1
Binding affinityMOAD: Kd=27nM
PDBbind-CN: -logKd/Ki=7.57,Kd=27nM
BindingDB: IC50=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) S286 K289 Y414 Y466 V484
Catalytic site (residue number reindexed from 1) S150 K153 Y278 Y330 V348
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:5wj6, PDBe:5wj6, PDBj:5wj6
PDBsum5wj6
PubMed29317493
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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