Structure of PDB 3uo9 Chain B Binding Site BS01

Receptor Information
>3uo9 Chain B (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTL
QVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQ
SGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPL
KYAIAVNDLGTEYVHRYVGKEPSKLFLNEDDKPHNPMVNAGAIVVTSLIK
QGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLK
EKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGER
VLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVM
GMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREG
E
Ligand information
Ligand ID04A
InChIInChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
InChIKeyMDJIPXYRSZHCFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4
ACDLabs 12.01O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
FormulaC24 H24 N6 O2 S3
NameN,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide);
BPTES
ChEMBLCHEMBL2177757
DrugBank
ZINCZINC000004426660
PDB chain3uo9 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3uo9 Full-length human glutaminase in complex with an allosteric inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K320 L321 F322 L323 N324 E325 Y394
Binding residue
(residue number reindexed from 1)		K174 L175 F176 L177 N178 E179 Y248
Annotation score1
Binding affinityMOAD: ic50=0.08uM
PDBbind-CN: -logKd/Ki=7.10,IC50=0.08uM
BindingDB: IC50=100nM,Kd=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) S286 K289 Y414 Y466 V484
Catalytic site (residue number reindexed from 1) S145 K148 Y268 Y320 V338
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:3uo9, PDBe:3uo9, PDBj:3uo9
PDBsum3uo9
PubMed22049910
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

[Back to BioLiP]