Brand  (β version)

PDB ID: 4ZZZ

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Ligands
Code Name Style Show Link
FSU 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1h-isoindole-4-carboxamide PoSSuM
GOL Glycerol PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
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Structure summary

Code : 4ZZZ   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Release Data : 2015-08-12
Compound :
mol_id molecule chains synonym
1 POLY [ADP-RIBOSE] POLYMERASE 1 A,B PARP-1, ADP-RIBOSYLTRANSFERASE DIPHTHERIA TOXIN-LIKE 1, ARTD1, NAD(+) ADP-RIBOSYLTRANSFERASE 1, ADPRT 1, POLY[ADP-RIBOSE] SYNTHASE 1
ec: 2.4.2.30
fragment: CATALYTIC DOMAIN, RESIDUES 665-1014
Source :
mol_id organism_scientific organism_common expression_system
1 HOMO SAPIENS  (taxid:9606) HUMAN ESCHERICHIA COLI  (taxid:511693)
expression_system_strain: BL21
expression_system_variant: NEB T7 EXPRESS
expression_system_vector_type: PLASMID
expression_system_vector: PET28A
Authors : Casale, E., Fasolini, M., Papeo, G., Posteri, H., Borghi, D., Busel, A.A., Caprera, F., Ciomei, M., Cirla, A., Corti, E., DAnello, M., Fasolini, M., Felder, E.R., Forte, B., Galvani, A., Isacchi, A., Khvat, A., Krasavin, M.Y., Lupi, R., Orsini, P., Perego, R., Pesenti, E., Pezzetta, D., Rainoldi, S., RiccardiSirtori, F., Scolaro, A., Sola, F., Zuccotto, F., Donati, D., Montagnoli, A.
Keywords : TRANSFERASE, HUMAN PARP1, ARTD1
Exp. method : X-RAY DIFFRACTION ( 1.90 Å )
Citation :

Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.

Papeo, G.M.E.,Posteri, H.,Borghi, D.  et al.
(2015)  J.Med.Chem.  58 : 6875

PubMed: 26222319
DOI: 10.1021/ACS.JMEDCHEM.5B00680

Reaction

Chain : A, B
UniProt : P09874 (PARP1_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
NAD(+) + (ADP-D-ribosyl)n-acceptor = nicotinamide + (ADP-D- ribosyl)n+1-acceptor + H(+). 2.4.2.30 PubMed:18172500, PubMed:19764761, PubMed:25043379, PubMed:26344098, PubMed:28190768, PubMed:32358582, PubMed:33683197, PubMed:7852410
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L-seryl-[protein] + NAD(+) = H(+) + nicotinamide + O-(ADP-D- ribosyl)-L-seryl-[protein] - PubMed:27067600, PubMed:27256882, PubMed:32028527, PubMed:33186521, PubMed:33683197, PubMed:34210965, PubMed:34625544, PubMed:29954836
left-to-right PubMed:27067600, PubMed:27256882, PubMed:32028527, PubMed:33186521, PubMed:33683197, PubMed:34210965, PubMed:34625544, PubMed:29954836
L-aspartyl-[protein] + NAD(+) = 4-O-(ADP-D-ribosyl)-L- aspartyl-[protein] + nicotinamide - PubMed:19764761, PubMed:25043379, PubMed:35460603
left-to-right
L-glutamyl-[protein] + NAD(+) = 5-O-(ADP-D-ribosyl)-L- glutamyl-[protein] + nicotinamide - PubMed:19764761, PubMed:25043379, PubMed:27256882
left-to-right
L-tyrosyl-[protein] + NAD(+) = H(+) + nicotinamide + O-(ADP-D- ribosyl)-L-tyrosyl-[protein] - PubMed:29954836, PubMed:30257210
left-to-right PubMed:29954836, PubMed:30257210
L-histidyl-[protein] + NAD(+) = H(+) + N(tele)-(ADP-D- ribosyl)-L-histidyl-[protein] + nicotinamide - PubMed:35393539
left-to-right