Structure of PDB 3vp0 Chain A Binding Site BS01

Receptor Information
>3vp0 Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTV
DGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLKL
FLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYV
GFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIE
VTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQ
FAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDL
VSLCNFHNYD
Ligand information
Ligand IDGLN
InChIInChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
InChIKeyZDXPYRJPNDTMRX-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N)C(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CC(=O)N)[C@@H](C(=O)O)N
ACDLabs 10.04O=C(N)CCC(N)C(=O)O
CACTVS 3.341N[CH](CCC(N)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(N)=O)C(O)=O
FormulaC5 H10 N2 O3
NameGLUTAMINE
ChEMBLCHEMBL930
DrugBankDB00130
ZINCZINC000001532526
PDB chain3vp0 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vp0 Structural basis for the allosteric inhibitory mechanism of human kidney-type glutaminase (KGA) and its regulation by Raf-Mek-Erk signaling in cancer cell metabolism.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y249 Q285 S286 N335 E381 N388 Y414 Y466 V484
Binding residue
(residue number reindexed from 1)		Y31 Q67 S68 N114 E160 N167 Y193 Y245 V263
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S286 K289 Y414 Y466 V484
Catalytic site (residue number reindexed from 1) S68 K71 Y193 Y245 V263
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:3vp0, PDBe:3vp0, PDBj:3vp0
PDBsum3vp0
PubMed22538822
UniProtO94925|GLSK_HUMAN Glutaminase kidney isoform, mitochondrial (Gene Name=GLS)

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