Structure of PDB 3jwp Chain A Binding Site BS01

Receptor Information
>3jwp Chain A (length=255) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKDTQSITLEELAKIIKKCKHVVALTGSGTSAESNIPSFRGSSNSIWSKY
DPRIYGTIWGFWKYPEKIWEVIRDISSDYEIEINNGHVALSTLESLGYLK
SVVTQNVDGLHEASGNTKVISLHGNVFEAVCCTCNKIVKLNKIMLQKTSH
FMHQLPPECPCGGIFKPNIILFGEVVSSDLLKEAEEEIAKCDLLLVIGTS
STVSTATNLCHFACKKKKKIVEINISKTYITNKMSDYHVCAKFSELTKVA
NILKG
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3jwp Chain A Residue 266 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3jwp Crystal structure of Plasmodium falciparum SIR2A (PF13_0152) in complex with AMP
Resolution2.65 Å
Binding residue
(original residue number in PDB)		S29 G30 E34 R41 G199 T200 S202 N225 I226 K243 F244
Binding residue
(residue number reindexed from 1)		S28 G29 E33 R40 G198 T199 S201 N224 I225 K242 F243
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) P38 S39 F40 R41 N107 D109 H124
Catalytic site (residue number reindexed from 1) P37 S38 F39 R40 N106 D108 H123
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0017136 NAD-dependent histone deacetylase activity
GO:0034979 NAD-dependent protein lysine deacetylase activity
GO:0036054 protein-malonyllysine demalonylase activity
GO:0036055 protein-succinyllysine desuccinylase activity
GO:0046872 metal ion binding
GO:0070403 NAD+ binding
Biological Process
GO:0006338 chromatin remodeling
GO:0006355 regulation of DNA-templated transcription
GO:0006476 protein deacetylation
GO:0016233 telomere capping
GO:0036049 peptidyl-lysine desuccinylation
Cellular Component
GO:0000781 chromosome, telomeric region
GO:0005634 nucleus
GO:0005677 chromatin silencing complex
GO:0005694 chromosome
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005739 mitochondrion

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3jwp, PDBe:3jwp, PDBj:3jwp
PDBsum3jwp
PubMed
UniProtQ8IE47|SIR2A_PLAF7 NAD-dependent protein deacylase Sir2A (Gene Name=Sir2A)

[Back to BioLiP]