Structure of PDB 6umc Chain C Binding Site BS01

Receptor Information
>6umc Chain C (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 IDU27
InChIInChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1
InChIKeyJGTIIKRXHSZCBG-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
ACDLabs 12.01C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(c4nnc(NC(Cc3ccccc3)=O)s4)C5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC[C@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
FormulaC24 H23 N7 O3 S2
Name2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
ChEMBLCHEMBL3769701
DrugBank
ZINCZINC000653714964
PDB chain6umc Chain A 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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PDB6umc Characterization of the interactions of potent allosteric inhibitors with glutaminase C, a key enzyme in cancer cell glutamine metabolism.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		K320 L321 F322 L323 E325 Y394
Binding residue
(residue number reindexed from 1)		K184 L185 F186 L187 E189 Y258
Annotation score1
Binding affinityBindingDB: IC50=36nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6umc, PDBe:6umc, PDBj:6umc
PDBsum6umc
PubMed
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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