Structure of PDB 4zzi Chain A Binding Site BS01

Receptor Information
>4zzi Chain A (length=335) 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
DVIINELCHRLGGEYAKLCCQYLFLPPNRYIFHGA
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 chain4zzi Chain A Residue 701 [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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PDB4zzi Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Resolution2.7346 Å
Binding residue
(original residue number in PDB)		P211 P212 I223 N226
Binding residue
(residue number reindexed from 1)		P29 P30 I41 N44
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:4zzi, PDBe:4zzi, PDBj:4zzi
PDBsum4zzi
PubMed26134520
UniProtQ96EB6|SIR1_HUMAN NAD-dependent protein deacetylase sirtuin-1 (Gene Name=SIRT1)

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