Structure of PDB 3vp3 Chain A Binding Site BS01

Receptor Information
>3vp3 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 IDBP8
InChIInChI=1S/C9H14N6S2/c10-8-14-12-6(16-8)4-2-1-3-5-7-13-15-9(11)17-7/h1-5H2,(H2,10,14)(H2,11,15)
InChIKeyKEOUOMDZUGENOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CCc1nnc(s1)N)CCc2nnc(s2)N
ACDLabs 12.01n1nc(sc1CCCCCc2nnc(s2)N)N
CACTVS 3.370Nc1sc(CCCCCc2sc(N)nn2)nn1
FormulaC9 H14 N6 S2
Name5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)
ChEMBLCHEMBL1704892
DrugBank
ZINCZINC000002898271
PDB chain3vp3 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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PDB3vp3 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)		F322 Y394
Binding residue
(residue number reindexed from 1)		F102 Y174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.95,IC50=11.1uM
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:3vp3, PDBe:3vp3, PDBj:3vp3
PDBsum3vp3
PubMed22538822
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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