Structure of PDB 4zzj Chain A Binding Site BS04

Receptor Information
>4zzj Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPYTFVQQHLMIGTDPRTILKDLLPETIPPPELDDMTLWQIVINILSEPP
KRKKRKDINTIEDAVKLLQECKKIIVLTGAGVSVSCGIPDFRSRDGIYAR
LAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIAL
SDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEA
VRGDIFNQVVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDE
VDLLIVIGSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDC
DVIINELCHRLGGEYAKLCCNGGSQYLFLPPNRYIFHGAEVYSD
Ligand information
Ligand ID4TQ
InChIInChI=1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1
InChIKeyNWNBKQCPAUNKSG-INIZCTEOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)C(=O)Nc4cc(ccc4)c5ocnc5
OpenEye OEToolkits 1.9.2C[C@H]1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C
OpenEye OEToolkits 1.9.2CC1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C
CACTVS 3.385C[C@H]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F
CACTVS 3.385C[CH]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F
FormulaC26 H22 F3 N5 O2
Name(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620810
PDB chain4zzj Chain A Residue 703 [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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PDB4zzj Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Resolution2.7403 Å
Binding residue
(original residue number in PDB)		P211 T219 Q222 I223 N226 I227 E230
Binding residue
(residue number reindexed from 1)		P29 T37 Q40 I41 N44 I45 E48
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P271 D272 F273 R274 N346 D348 H363
Catalytic site (residue number reindexed from 1) P89 D90 F91 R92 N164 D166 H181
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4zzj, PDBe:4zzj, PDBj:4zzj
PDBsum4zzj
PubMed26134520
UniProtQ96EB6|SIR1_HUMAN NAD-dependent protein deacetylase sirtuin-1 (Gene Name=SIRT1)

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