Brand  (β version)

PDB ID: 4OPX

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Ligands
Code Name Style Show Link
ZN Zinc ion PoSSuM
2UR (2r)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide PoSSuM
Non-standard Residues
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Glycosylation
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Modification
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Structure summary

Code : 4OPX   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/DNA/TRANSFERASE INHIBITOR
Title : Structure of Human PARP-1 bound to a DNA double strand break in complex with (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
Release Data : 2014-07-02
Compound :
mol_id molecule chains synonym
1 Poly [ADP-ribose] polymerase 1 A,D PARP-1, ADP-ribosyltransferase diphtheria toxin-like 1, ARTD1, NAD(+) ADP-ribosyltransferase 1, ADPRT 1, Poly[ADP-ribose] synthase 1
fragment: N-terminus (Zn1-Zn3, SEE REMARK 999)
mol_id molecule chains synonym
2 Poly [ADP-ribose] polymerase 1 C,F 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: C-terminus (WGR-CAT, UNP residues 518-1014)
mol_id molecule chains
3 DNA (26-MER) M,N
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: PARP1, ADPRT, PPOL
mol_id organism_scientific organism_common expression_system
2 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: PARP1, ADPRT, PPOL
mol_id organism_scientific
3
synthetic: yes
Authors : Pascal, J.M., Steffen, J.D.
Keywords : zinc finger, DNA binding, PARP, polymerase, DNA repair, poly(ADP-ribosyl)ation, TRANSFERASE-DNA-TRANSFERASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 3.314 Å )
Citation :

Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.

Patel, M.R.,Bhatt, A.,Steffen, J.D.  et al.
(2014)  J.Med.Chem.  57 : 5579 - 5601

PubMed: 24922587
DOI: 10.1021/jm5002502

Reaction

Chain : C, F
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