4PJT

Structure of PARP1 catalytic domain bound to inhibitor BMN 673

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	4
Details	binding site for residue SO4 A 1101

Chain	Residue
A	LYS903
A	LEU984
A	LEU985
A	TYR986

---

site_id	AC2
Number of Residues	3
Details	binding site for residue SO4 A 1102

Chain	Residue
A	ARG858
A	MET929
A	LYS949

---

site_id	AC3
Number of Residues	8
Details	binding site for residue SO4 A 1103

Chain	Residue
A	CYS845
A	GLN846
B	GLY843
B	GLU844
B	CYS845
B	GLN846
A	ARG841
A	GLY843

---

site_id	AC4
Number of Residues	5
Details	binding site for residue SO4 A 1104

Chain	Residue
A	SER808
A	GLU809
A	GLU810
A	HOH1286
C	HIS937

---

site_id	AC5
Number of Residues	16
Details	binding site for residue 2YQ A 1105

Chain	Residue
A	GLN759
A	GLU763
A	HIS862
A	GLY863
A	GLY888
A	TYR889
A	TYR896
A	PHE897
A	ALA898
A	LYS903
A	SER904
A	TYR907
A	GLU988
A	HOH1220
A	HOH1231
A	HOH1272

---

site_id	AC6
Number of Residues	4
Details	binding site for residue GOL A 1106

Chain	Residue
A	LYS933
A	HIS934
A	ALA935
A	SER936

---

site_id	AC7
Number of Residues	5
Details	binding site for residue GOL A 1107

Chain	Residue
A	GLY944
A	HIS946
D	PRO850
D	LEU854
D	HIS946

---

site_id	AC8
Number of Residues	4
Details	binding site for residue SO4 B 1101

Chain	Residue
B	LYS903
B	LEU984
B	LEU985
B	TYR986

---

site_id	AC9
Number of Residues	6
Details	binding site for residue SO4 B 1102

Chain	Residue
A	GLN846
A	LYS849
B	LYS838
B	ASP965
B	LYS1000
B	HOH1241

---

site_id	AD1
Number of Residues	3
Details	binding site for residue SO4 B 1103

Chain	Residue
B	ARG858
B	MET929
B	LYS949

---

site_id	AD2
Number of Residues	6
Details	binding site for residue SO4 B 1104

Chain	Residue
B	LYS943
B	GLY944
B	HIS946
B	SO41106
B	HOH1234
C	HIS946

---

site_id	AD3
Number of Residues	13
Details	binding site for residue 2YQ B 1105

Chain	Residue
B	HIS862
B	GLY863
B	GLY888
B	TYR889
B	TYR896
B	PHE897
B	ALA898
B	LYS903
B	SER904
B	TYR907
B	GLU988
B	HOH1221
B	HOH1224

---

site_id	AD4
Number of Residues	5
Details	binding site for residue SO4 B 1106

Chain	Residue
B	LYS945
B	HIS946
B	GLN996
B	SO41104
B	HOH1213

---

site_id	AD5
Number of Residues	5
Details	binding site for residue SO4 C 1101

Chain	Residue
C	LYS903
C	LEU985
C	TYR986
C	GOL1105
C	HOH1266

---

site_id	AD6
Number of Residues	4
Details	binding site for residue SO4 C 1102

Chain	Residue
C	LYS838
C	LYS1000
D	GLN846
D	LYS849

---

site_id	AD7
Number of Residues	3
Details	binding site for residue SO4 C 1103

Chain	Residue
C	SER702
C	LYS703
C	ARG704

---

site_id	AD8
Number of Residues	15
Details	binding site for residue 2YQ C 1104

Chain	Residue
C	TYR896
C	PHE897
C	ALA898
C	LYS903
C	SER904
C	TYR907
C	GLU988
C	GOL1105
C	HOH1224
C	HOH1256
C	GLN759
C	HIS862
C	GLY863
C	GLY888
C	TYR889

---

site_id	AD9
Number of Residues	8
Details	binding site for residue GOL C 1105

Chain	Residue
C	GLY888
C	TYR889
C	MET890
C	TYR896
C	GLU988
C	SO41101
C	2YQ1104
C	HOH1215

---

site_id	AE1
Number of Residues	8
Details	binding site for residue SO4 D 1101

Chain	Residue
C	GLY843
C	CYS845
C	GLN846
D	GLU842
D	GLY843
D	GLU844
D	CYS845
D	GLN846

---

site_id	AE2
Number of Residues	5
Details	binding site for residue SO4 D 1102

Chain	Residue
D	LYS903
D	LEU984
D	LEU985
D	TYR986
D	HOH1231

---

site_id	AE3
Number of Residues	3
Details	binding site for residue SO4 D 1103

Chain	Residue
D	ARG858
D	MET929
D	LYS949

---

site_id	AE4
Number of Residues	16
Details	binding site for residue 2YQ D 1104

Chain	Residue
D	GLN759
D	GLU763
D	HIS862
D	GLY863
D	GLY888
D	TYR889
D	TYR896
D	PHE897
D	ALA898
D	LYS903
D	SER904
D	TYR907
D	GLU988
D	HOH1212
D	HOH1237
D	HOH1242

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
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_FI2
Number of Residues	20
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"Q9UGN5","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
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

---

site_id	SWS_FT_FI5
Number of Residues	117
Details	Domain: {"description":"PARP alpha-helical","evidences":[{"source":"PROSITE-ProRule","id":"PRU00398","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---