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4ZZZ

Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor

Functional Information from GO Data
ChainGOidnamespacecontents
A0003950molecular_functionNAD+ ADP-ribosyltransferase activity
B0003950molecular_functionNAD+ ADP-ribosyltransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 2012
ChainResidue
AHOH3008
BLYS903
BLEU984
BLEU985
BTYR986
BGOL2013

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 2015
ChainResidue
ATYR986
AGOL2018
AHOH3075
ALYS903
ALEU984
ALEU985

site_idAC3
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 2016
ChainResidue
AARG858
AMET929
ALYS949

site_idAC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 2017
ChainResidue
AASP766
AILE879
AALA880
ATYR889
ALYS893
AGLY894
ATYR896
AHOH3047

site_idAC5
Number of Residues10
DetailsBINDING SITE FOR RESIDUE GOL A 2018
ChainResidue
AMET890
ATYR896
ALYS903
ALEU984
AGLU988
ASO42015
AFSU2019
AHOH3045
AHOH3052
AHOH3075

site_idAC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE GOL B 2013
ChainResidue
AHOH3008
BMET890
BTYR896
BLYS903
BTYR907
BLEU984
BGLU988
BSO42012
BFSU2015
BHOH3041

site_idAC7
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 B 2014
ChainResidue
BARG858
BMET929
BLYS949

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE FSU A 2019
ChainResidue
AHIS862
AGLY863
ATYR896
APHE897
ASER904
ATYR907
AGOL2018

site_idAC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE FSU B 2015
ChainResidue
BHIS862
BGLY863
BTYR896
BPHE897
BSER904
BTYR907
BGLU988
BGOL2013

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851
ChainResidueDetails
AGLU988
BGLU988

site_idSWS_FT_FI2
Number of Residues8
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:Q9UGN5
ChainResidueDetails
AHIS862
AGLY871
AARG878
ASER904
BHIS862
BGLY871
BARG878
BSER904

site_idSWS_FT_FI3
Number of Residues2
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:18669648, ECO:0007744|PubMed:19690332, ECO:0007744|PubMed:20068231, ECO:0007744|PubMed:21406692, ECO:0007744|PubMed:23186163
ChainResidueDetails
ASER782
BSER782

site_idSWS_FT_FI4
Number of Residues2
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163
ChainResidueDetails
ASER786
BSER786

site_idSWS_FT_FI5
Number of Residues4
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate => ECO:0007744|PubMed:25218447, ECO:0007744|PubMed:28112733
ChainResidueDetails
ALYS748
BLYS748

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PDB entries from 2024-07-24

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