Structure of PDB 6n0m Chain A Binding Site BS01

Receptor Information
>6n0m Chain A (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLEALMSSGRVDNLAVVMGLHPDYFTSFWRLHYLLLHTDGPLASSWRHYI
AIMAAARHQCSYLVGSHMAEFLQTGGDPEWLLGLHRAPEKLRKLSEINKL
LAHRPWLITKEHIQALLKTGEHTWSLAELIQALVLLTHCHSLSSFVFGCG
ILPEGDPPSEQSSPRDVEALMERMQQLQESEEMESRFELEKSESLPDMLC
FVEDPTFGYEDFTRRGAQAPPTFRAQDYTWEDHGYSLIQRLYPEGGQLLD
EKFQAAYSLTYNTIAMHSGVDTSVLRRAIWNYIHCVFGIRYDDYDYGEVN
QLLERNLKVYIKTVACYPEKTTRRMYNLFWRHFRHSEKVHVNLLLLEARM
QAALLYALRAITRYMT
Ligand information
Ligand IDK94
InChIInChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1
InChIKeyHRFIMCJTDKEPPV-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(CC(C(=O)O)N)C(F)F
OpenEye OEToolkits 2.0.6CC(C)(C[C@@H](C(=O)O)N)C(F)F
CACTVS 3.385CC(C)(C[C@H](N)C(O)=O)C(F)F
ACDLabs 12.01O=C(O)C(N)CC(C)(C)C(F)F
CACTVS 3.385CC(C)(C[CH](N)C(O)=O)C(F)F
FormulaC7 H13 F2 N O2
Name4-(difluoromethyl)-L-leucine
ChEMBLCHEMBL4650303
DrugBank
ZINCZINC000585143195
PDB chain6n0m Chain A Residue 900 [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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PDB6n0m Discovery of NV-5138, the first selective Brain mTORC1 activator.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		T374 Y375 T377 T386 R390 W444 E451
Binding residue
(residue number reindexed from 1)		T260 Y261 T263 T272 R276 W330 E337
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,Kd=1.5uM
Enzymatic activity
Enzyme Commision number 1.11.1.-
Gene Ontology
Biological Process
GO:1901031 regulation of response to reactive oxygen species
Cellular Component
GO:0005634 nucleus

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6n0m, PDBe:6n0m, PDBj:6n0m
PDBsum6n0m
PubMed30858438
UniProtP58004|SESN2_HUMAN Sestrin-2 (Gene Name=SESN2)

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