Structure of PDB 5fi7 Chain C Binding Site BS01

Receptor Information
>5fi7 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
SAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQS
CVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNA
GAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGD
RNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLAN
GGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAG
GILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHF
AKKLDPRREG
Ligand information
Ligand ID5XZ
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-/m0/s1
InChIKeyJGTIIKRXHSZCBG-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC[C@@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[C@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
FormulaC24 H23 N7 O3 S2
Name2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide
ChEMBLCHEMBL3769593
DrugBank
ZINCZINC000584905244
PDB chain5fi7 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fi7 Design and evaluation of novel glutaminase inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K319 L320 F321 L322 N323 E324 D326 Y393
Binding residue
(residue number reindexed from 1)		K184 L185 F186 L187 N188 E189 D191 Y258
Annotation score1
Binding affinityMOAD: ic50=40nM
PDBbind-CN: -logKd/Ki=7.40,IC50=40nM
BindingDB: IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) S285 K288 Y413 Y465 V483
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:5fi7, PDBe:5fi7, PDBj:5fi7
PDBsum5fi7
PubMed26988803
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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