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5XSU

novel orally efficacious inhibitors complexed with PARP1

Functional Information from GO Data
ChainGOidnamespacecontents
A0003950molecular_functionNAD+ ADP-ribosyltransferase activity
B0003950molecular_functionNAD+ ADP-ribosyltransferase activity
C0003950molecular_functionNAD+ ADP-ribosyltransferase activity
D0003950molecular_functionNAD+ ADP-ribosyltransferase activity
Functional Information from PDB Data
site_idAC1
Number of Residues3
Detailsbinding site for residue SO4 A 401
ChainResidue
ASER41
ALYS42
AARG43

site_idAC2
Number of Residues7
Detailsbinding site for residue SO4 A 402
ChainResidue
AHOH516
AASP105
AHIS201
ASER203
ALEU216
AHOH506
AHOH509

site_idAC3
Number of Residues4
Detailsbinding site for residue SO4 A 403
ChainResidue
ALYS242
ALEU323
ALEU324
ATYR325

site_idAC4
Number of Residues1
Detailsbinding site for residue SO4 A 404
ChainResidue
ALYS339

site_idAC5
Number of Residues10
Detailsbinding site for residue SO4 A 405
ChainResidue
AGLU181
AGLY182
ACYS184
AGLN185
DARG180
DGLU181
DGLY182
DGLU183
DCYS184
DGLN185

site_idAC6
Number of Residues4
Detailsbinding site for residue SO4 A 406
ChainResidue
AARG197
AMET268
ALYS288
DGLY317

site_idAC7
Number of Residues13
Detailsbinding site for residue 8E3 A 407
ChainResidue
AGLU102
AHIS201
AGLY202
AGLY227
ATYR228
ATYR235
APHE236
AALA237
ALYS242
ASER243
ATYR246
AGLU327
AHOH524

site_idAC8
Number of Residues6
Detailsbinding site for residue SO4 B 401
ChainResidue
BASP105
BHIS201
BSER203
BLEU216
BHOH503
BHOH504

site_idAC9
Number of Residues5
Detailsbinding site for residue SO4 B 402
ChainResidue
BLYS242
BLEU323
BLEU324
BTYR325
BHOH501

site_idAD1
Number of Residues9
Detailsbinding site for residue SO4 B 403
ChainResidue
BARG180
BGLY182
BGLU183
BCYS184
BGLN185
CGLY182
CGLU183
CCYS184
CGLN185

site_idAD2
Number of Residues3
Detailsbinding site for residue SO4 B 405
ChainResidue
BARG197
BMET268
BLYS288

site_idAD3
Number of Residues2
Detailsbinding site for residue SO4 B 406
ChainResidue
BLYS272
BHIS273

site_idAD4
Number of Residues10
Detailsbinding site for residue 8E3 B 407
ChainResidue
BHIS201
BGLY202
BTYR228
BTYR235
BPHE236
BALA237
BLYS242
BSER243
BTYR246
BGLU327

site_idAD5
Number of Residues6
Detailsbinding site for residue SO4 C 401
ChainResidue
CHIS201
CSER203
CASN207
CLEU216
CHOH510
CHOH516

site_idAD6
Number of Residues4
Detailsbinding site for residue SO4 C 402
ChainResidue
CLYS242
CLEU323
CLEU324
CTYR325

site_idAD7
Number of Residues10
Detailsbinding site for residue 8E3 C 403
ChainResidue
CHIS201
CGLY202
CTYR228
CTYR235
CPHE236
CALA237
CLYS242
CSER243
CTYR246
CGLU327

site_idAD8
Number of Residues4
Detailsbinding site for residue SO4 D 401
ChainResidue
DSER203
DLEU216
DHIS201
DGLY202

site_idAD9
Number of Residues4
Detailsbinding site for residue SO4 D 402
ChainResidue
DLYS242
DLEU323
DLEU324
DTYR325

site_idAE1
Number of Residues12
Detailsbinding site for residue 8E3 D 403
ChainResidue
DHIS201
DGLY202
DGLY227
DTYR228
DTYR235
DPHE236
DALA237
DLYS242
DSER243
DTYR246
DGLU327
DHOH502

site_idAE2
Number of Residues9
Detailsbinding site for Di-peptide SO4 B 404 and LYS B 188
ChainResidue
BCYS184
BGLN185
BARG186
BTYR187
BPRO189
BPHE190
BLYS191
CLYS191
CLYS339

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsACT_SITE: For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851
ChainResidueDetails
AGLU327
BGLU327
CGLU327
DGLU327

site_idSWS_FT_FI2
Number of Residues16
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:Q9UGN5
ChainResidueDetails
AHIS201
CGLY210
CARG217
CSER243
DHIS201
DGLY210
DARG217
DSER243
AGLY210
AARG217
ASER243
BHIS201
BGLY210
BARG217
BSER243
CHIS201

site_idSWS_FT_FI3
Number of Residues4
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:18669648, ECO:0007744|PubMed:19690332, ECO:0007744|PubMed:20068231, ECO:0007744|PubMed:21406692, ECO:0007744|PubMed:23186163
ChainResidueDetails
ASER121
BSER121
CSER121
DSER121

site_idSWS_FT_FI4
Number of Residues4
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163
ChainResidueDetails
ASER125
BSER125
CSER125
DSER125

site_idSWS_FT_FI5
Number of Residues8
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate => ECO:0007744|PubMed:25218447, ECO:0007744|PubMed:28112733
ChainResidueDetails
ALYS87
BLYS87
CLYS87
DLYS87

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PDB entries from 2024-08-07

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