5XSU

novel orally efficacious inhibitors complexed with PARP1

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003950	molecular_function	NAD+ poly-ADP-ribosyltransferase activity
B	0003950	molecular_function	NAD+ poly-ADP-ribosyltransferase activity
C	0003950	molecular_function	NAD+ poly-ADP-ribosyltransferase activity
D	0003950	molecular_function	NAD+ poly-ADP-ribosyltransferase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	binding site for residue SO4 A 401

Chain	Residue
A	SER41
A	LYS42
A	ARG43

---

site_id	AC2
Number of Residues	7
Details	binding site for residue SO4 A 402

Chain	Residue
A	HOH516
A	ASP105
A	HIS201
A	SER203
A	LEU216
A	HOH506
A	HOH509

---

site_id	AC3
Number of Residues	4
Details	binding site for residue SO4 A 403

Chain	Residue
A	LYS242
A	LEU323
A	LEU324
A	TYR325

---

site_id	AC4
Number of Residues	1
Details	binding site for residue SO4 A 404

Chain	Residue
A	LYS339

---

site_id	AC5
Number of Residues	10
Details	binding site for residue SO4 A 405

Chain	Residue
A	GLU181
A	GLY182
A	CYS184
A	GLN185
D	ARG180
D	GLU181
D	GLY182
D	GLU183
D	CYS184
D	GLN185

---

site_id	AC6
Number of Residues	4
Details	binding site for residue SO4 A 406

Chain	Residue
A	ARG197
A	MET268
A	LYS288
D	GLY317

---

site_id	AC7
Number of Residues	13
Details	binding site for residue 8E3 A 407

Chain	Residue
A	GLU102
A	HIS201
A	GLY202
A	GLY227
A	TYR228
A	TYR235
A	PHE236
A	ALA237
A	LYS242
A	SER243
A	TYR246
A	GLU327
A	HOH524

---

site_id	AC8
Number of Residues	6
Details	binding site for residue SO4 B 401

Chain	Residue
B	ASP105
B	HIS201
B	SER203
B	LEU216
B	HOH503
B	HOH504

---

site_id	AC9
Number of Residues	5
Details	binding site for residue SO4 B 402

Chain	Residue
B	LYS242
B	LEU323
B	LEU324
B	TYR325
B	HOH501

---

site_id	AD1
Number of Residues	9
Details	binding site for residue SO4 B 403

Chain	Residue
B	ARG180
B	GLY182
B	GLU183
B	CYS184
B	GLN185
C	GLY182
C	GLU183
C	CYS184
C	GLN185

---

site_id	AD2
Number of Residues	3
Details	binding site for residue SO4 B 405

Chain	Residue
B	ARG197
B	MET268
B	LYS288

---

site_id	AD3
Number of Residues	2
Details	binding site for residue SO4 B 406

Chain	Residue
B	LYS272
B	HIS273

---

site_id	AD4
Number of Residues	10
Details	binding site for residue 8E3 B 407

Chain	Residue
B	HIS201
B	GLY202
B	TYR228
B	TYR235
B	PHE236
B	ALA237
B	LYS242
B	SER243
B	TYR246
B	GLU327

---

site_id	AD5
Number of Residues	6
Details	binding site for residue SO4 C 401

Chain	Residue
C	HIS201
C	SER203
C	ASN207
C	LEU216
C	HOH510
C	HOH516

---

site_id	AD6
Number of Residues	4
Details	binding site for residue SO4 C 402

Chain	Residue
C	LYS242
C	LEU323
C	LEU324
C	TYR325

---

site_id	AD7
Number of Residues	10
Details	binding site for residue 8E3 C 403

Chain	Residue
C	HIS201
C	GLY202
C	TYR228
C	TYR235
C	PHE236
C	ALA237
C	LYS242
C	SER243
C	TYR246
C	GLU327

---

site_id	AD8
Number of Residues	4
Details	binding site for residue SO4 D 401

Chain	Residue
D	SER203
D	LEU216
D	HIS201
D	GLY202

---

site_id	AD9
Number of Residues	4
Details	binding site for residue SO4 D 402

Chain	Residue
D	LYS242
D	LEU323
D	LEU324
D	TYR325

---

site_id	AE1
Number of Residues	12
Details	binding site for residue 8E3 D 403

Chain	Residue
D	HIS201
D	GLY202
D	GLY227
D	TYR228
D	TYR235
D	PHE236
D	ALA237
D	LYS242
D	SER243
D	TYR246
D	GLU327
D	HOH502

---

site_id	AE2
Number of Residues	9
Details	binding site for Di-peptide SO4 B 404 and LYS B 188

Chain	Residue
B	CYS184
B	GLN185
B	ARG186
B	TYR187
B	PRO189
B	PHE190
B	LYS191
C	LYS191
C	LYS339

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	117
Details	Domain: {"description":"PARP alpha-helical","evidences":[{"source":"PROSITE-ProRule","id":"PRU00398","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"For poly [ADP-ribose] polymerase activity","evidences":[{"source":"PubMed","id":"32028527","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"7852410","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"9315851","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	20
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"Q9UGN5","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate","evidences":[{"source":"PubMed","id":"25218447","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"28112733","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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