Structure of PDB 5i94 Chain B Binding Site BS01

Receptor Information
>5i94 Chain B (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 ID69V
InChIInChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34)
InChIKeyBAGWZESOKRULGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
ACDLabs 12.01N(c4nnc(OC1CCN(CC1)c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)=O
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)Cc5ccccc5
FormulaC25 H25 N7 O3 S2
Name2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
ChEMBLCHEMBL3770889
DrugBank
ZINCZINC000584904669
PDB chain5i94 Chain B 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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PDB5i94 Design and evaluation of novel glutaminase inhibitors.
Resolution2.983 Å
Binding residue
(original residue number in PDB)		K319 L320 F321 L322 N323 Y393
Binding residue
(residue number reindexed from 1)		K184 L185 F186 L187 N188 Y258
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=30nM
BindingDB: IC50=30nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5i94, PDBe:5i94, PDBj:5i94
PDBsum5i94
PubMed26988803
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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