Structure of PDB 3vp2 Chain A Binding Site BS01

Receptor Information
>3vp2 Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTV
DGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLNK
LFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEY
VGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSI
EVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSG
QFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHD
LVSLCNFHNYD
Ligand information
Ligand IDBP0
InChIInChI=1S/C8H12N6S3/c9-7-13-11-5(16-7)1-3-15-4-2-6-12-14-8(10)17-6/h1-4H2,(H2,9,13)(H2,10,14)
InChIKeyAOAQKDDVWLOZFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01S(CCc1nnc(s1)N)CCc2nnc(s2)N
OpenEye OEToolkits 1.7.6C(CSCCc1nnc(s1)N)c2nnc(s2)N
CACTVS 3.370Nc1sc(CCSCCc2sc(N)nn2)nn1
FormulaC8 H12 N6 S3
Name5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)
ChEMBLCHEMBL2177758
DrugBank
ZINCZINC000001663350
PDB chain3vp2 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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PDB3vp2 Structural basis for the allosteric inhibitory mechanism of human kidney-type glutaminase (KGA) and its regulation by Raf-Mek-Erk signaling in cancer cell metabolism.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L323 Y394
Binding residue
(residue number reindexed from 1)		L103 Y174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.10,IC50=8.02uM
BindingDB: IC50=100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) S286 K289 Y414 Y466 V484
Catalytic site (residue number reindexed from 1) S68 K71 Y194 Y246 V264
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:3vp2, PDBe:3vp2, PDBj:3vp2
PDBsum3vp2
PubMed22538822
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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