Structure of PDB 4o7d Chain A Binding Site BS01

Receptor Information
>4o7d Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTV
DGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRF
NKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGN
EYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLC
SIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDF
SGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFC
HDLVSLCNFHNYD
Ligand information
Ligand IDONL
InChIInChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyKSIJECNNZVKMJG-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(CCC(N)C(=O)O)C
OpenEye OEToolkits 1.5.0CC(=O)CCC(C(=O)O)N
CACTVS 3.341CC(=O)CC[CH](N)C(O)=O
CACTVS 3.341CC(=O)CC[C@H](N)C(O)=O
FormulaC6 H11 N O3
Name5-OXO-L-NORLEUCINE
ChEMBL
DrugBankDB04296
ZINCZINC000000895890
PDB chain4o7d 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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PDB4o7d Structural basis for the active site inhibition mechanism of human kidney-type glutaminase (KGA)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y249 Q285 S286 N335 E381 Y414 Y466 G483 V484
Binding residue
(residue number reindexed from 1)		Y31 Q67 S68 N117 E163 Y196 Y248 G265 V266
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=3.00,IC50~1mM
Enzymatic activity
Catalytic site (original residue number in PDB) S286 K289 Y414 Y466 V484
Catalytic site (residue number reindexed from 1) S68 K71 Y196 Y248 V266
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:4o7d, PDBe:4o7d, PDBj:4o7d
PDBsum4o7d
PubMed24451979
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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