Structure of PDB 6ujm Chain D Binding Site BS01

Receptor Information
>6ujm Chain D (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 IDQ94
InChIInChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m1/s1
InChIKeyYVDVVIJXVARLFM-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn3)nn1
OpenEye OEToolkits 2.0.7CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C
OpenEye OEToolkits 2.0.7CC(=O)Nc1nnc(s1)N[C@@H]2CCN(C2)c3nnc(s3)NC(=O)C
ACDLabs 12.01c3(N1CCC(C1)Nc2nnc(NC(C)=O)s2)sc(nn3)NC(C)=O
CACTVS 3.385CC(=O)Nc1sc(N[C@@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1
FormulaC12 H16 N8 O2 S2
NameN-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
ChEMBLCHEMBL3769558
DrugBank
ZINCZINC000653715028
PDB chain6ujm Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ujm Characterization of the interactions of potent allosteric inhibitors with glutaminase C, a key enzyme in cancer cell glutamine metabolism.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L321 F322 L323 Y394
Binding residue
(residue number reindexed from 1)		L185 F186 L187 Y258
Annotation score1
Binding affinityBindingDB: IC50=720nM
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
View graph for
Biological Process
External links
PDB RCSB:6ujm, PDBe:6ujm, PDBj:6ujm
PDBsum6ujm
PubMed
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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