6XVW

Catalytic domain of human PARP-1 in complex with the inhibitor MC2050

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	binding site for residue NI A 1101

Chain	Residue
A	HIS934
B	HIS937
B	HOH1251
B	HOH1254
B	HOH1269
B	HOH1306

---

site_id	AC2
Number of Residues	6
Details	binding site for residue NI A 1102

Chain	Residue
A	HOH1341
B	HIS934
B	HOH1237
A	HIS937
A	HOH1261
A	HOH1264

---

site_id	AC3
Number of Residues	7
Details	binding site for residue NI A 1103

Chain	Residue
A	HIS909
A	HOH1322
A	HOH1339
A	HOH1350
B	ASP981
B	HOH1202
B	HOH1326

---

site_id	AC4
Number of Residues	6
Details	binding site for residue NI A 1104

Chain	Residue
A	HIS822
A	HIS826
A	ASP830
A	HOH1222
A	HOH1317
A	HOH1356

---

site_id	AC5
Number of Residues	1
Details	binding site for residue EDO A 1105

Chain	Residue
A	PRO668

---

site_id	AC6
Number of Residues	2
Details	binding site for residue EDO A 1106

Chain	Residue
A	LYS674
A	ASN793

---

site_id	AC7
Number of Residues	3
Details	binding site for residue EDO A 1107

Chain	Residue
A	TYR737
A	PRO741
A	HIS742

---

site_id	AC8
Number of Residues	1
Details	binding site for residue EDO A 1108

Chain	Residue
A	HIS855

---

site_id	AC9
Number of Residues	1
Details	binding site for residue EDO A 1109

Chain	Residue
A	LEU665

---

site_id	AD1
Number of Residues	2
Details	binding site for residue EDO A 1110

Chain	Residue
A	SER711
A	GLU883

---

site_id	AD2
Number of Residues	12
Details	binding site for residue O3H A 1111

Chain	Residue
A	ASP766
A	ASP770
A	HIS862
A	GLY863
A	ARG878
A	ILE879
A	TYR896
A	SER904
A	TYR907
A	GLU988
A	HOH1228
A	HOH1313

---

site_id	AD3
Number of Residues	7
Details	binding site for residue NI B 1101

Chain	Residue
A	HOH1207
A	HOH1298
B	HIS909
B	HOH1268
B	HOH1289
B	HOH1299
B	HOH1320

---

site_id	AD4
Number of Residues	6
Details	binding site for residue NI B 1102

Chain	Residue
B	HIS822
B	HIS826
B	ASP830
B	HOH1217
B	HOH1222
B	HOH1305

---

site_id	AD5
Number of Residues	3
Details	binding site for residue EDO B 1104

Chain	Residue
B	GLU688
B	ASP807
B	HOH1271

---

site_id	AD6
Number of Residues	13
Details	binding site for residue O3H B 1105

Chain	Residue
B	ASP766
B	ASN767
B	LEU769
B	ASP770
B	HIS862
B	GLY863
B	ASN868
B	ARG878
B	TYR896
B	SER904
B	TYR907
B	GLU988
B	HOH1297

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
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_FI2
Number of Residues	10
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"Q9UGN5","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
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

---