Structure of PDB 5jyo Chain D Binding Site BS01

Receptor Information
>5jyo Chain D (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCT
VDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGNK
LFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEY
VGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSI
EVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSG
QFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHD
LVSLCNFHNYD
Ligand information
Ligand ID63J
InChIInChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
InChIKeyPRAAPINBUWJLGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1
ACDLabs 12.01C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O
FormulaC26 H24 F3 N7 O3 S
Name2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide
ChEMBLCHEMBL3639788
DrugBankDB15232
ZINCZINC000169698697
PDB chain5jyo Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jyo Structural basis for exploring the allosteric inhibition of human kidney type glutaminase.
Resolution2.098 Å
Binding residue
(original residue number in PDB)		K320 L321 F322 L323 E325 Y394
Binding residue
(residue number reindexed from 1)		K100 L101 F102 L103 E105 Y174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=0.003uM
BindingDB: IC50=5.0nM,Kd=92nM
Enzymatic activity
Catalytic site (original residue number in PDB) S286 K289 Y414 Y466 V484
Catalytic site (residue number reindexed from 1) S69 K72 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:5jyo, PDBe:5jyo, PDBj:5jyo
PDBsum5jyo
PubMed27462863
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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