4HHZ

Crystal structure of PARP catalytic domain in complex with novel inhibitors

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	13
Details	BINDING SITE FOR RESIDUE 15S A 401

Chain	Residue
A	TYR49
A	TYR228
A	PHE236
A	SER243
A	TYR246
A	ASP105
A	LEU108
A	HIS201
A	GLY202
A	ARG217
A	ILE218
A	ALA219
A	PRO220

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 402

Chain	Residue
A	LYS242
A	LEU323
A	LEU324
A	TYR325

---

site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 15S B 401

Chain	Residue
B	LEU108
B	HIS201
B	GLY202
B	ARG217
B	ILE218
B	ALA219
B	PRO220
B	TYR228
B	TYR235
B	PHE236
B	ALA237
B	SER243
B	TYR246
B	GLU327
B	HOH507

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 B 402

Chain	Residue
B	LYS242
B	LEU323
B	LEU324
B	TYR325

---

site_id	AC5
Number of Residues	16
Details	BINDING SITE FOR RESIDUE 15S C 401

Chain	Residue
C	TYR49
C	ASP105
C	LEU108
C	HIS201
C	GLY202
C	ARG217
C	ILE218
C	ALA219
C	PRO220
C	TYR228
C	GLY233
C	PHE236
C	LYS242
C	SER243
C	TYR246
C	GLU327

---

site_id	AC6
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 15S D 401

Chain	Residue
D	ASP105
D	LEU108
D	HIS201
D	GLY202
D	ARG217
D	ILE218
D	ALA219
D	PRO220
D	TYR228
D	TYR235
D	PHE236
D	SER243
D	TYR246

---

site_id	AC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 D 402

Chain	Residue
D	LYS242
D	LEU324
D	TYR325

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	351
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":"18669648","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"19690332","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"20068231","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"21406692","evidenceCode":"ECO:0007744"},{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	3
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	6
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

---