6VKQ

Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47

Functional Information from GO Data

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	18
Details	binding site for residue UHB A 2001

Chain	Residue
A	ASP766
A	GLY876
A	LEU877
A	ARG878
A	TYR889
A	TYR896
A	PHE897
A	SER904
A	TYR907
A	GLU988
A	LEU769
A	ASP770
A	HIS862
A	GLY863
A	SER864
A	ASN868
A	ILE872
A	GLN875

---

site_id	AC2
Number of Residues	4
Details	binding site for residue SO4 A 2002

Chain	Residue
A	LYS903
A	LEU985
A	TYR986
A	GLU988

---

site_id	AC3
Number of Residues	2
Details	binding site for residue SO4 A 2003

Chain	Residue
A	ARG858
A	MET929

---

site_id	AC4
Number of Residues	6
Details	binding site for residue SO4 A 2004

Chain	Residue
A	LYS838
A	GLN846
A	LYS849
A	ASP965
A	LYS1000
B	LYS943

---

site_id	AC5
Number of Residues	17
Details	binding site for residue UHB B 2001

Chain	Residue
B	ASP766
B	LEU769
B	ASP770
B	HIS862
B	GLY863
B	SER864
B	ASN868
B	ILE872
B	GLN875
B	GLY876
B	LEU877
B	ARG878
B	TYR889
B	TYR896
B	SER904
B	TYR907
B	GLU988

---

site_id	AC6
Number of Residues	4
Details	binding site for residue SO4 B 2002

Chain	Residue
B	LYS903
B	LEU985
B	TYR986
B	GLU988

---

site_id	AC7
Number of Residues	2
Details	binding site for residue SO4 B 2003

Chain	Residue
B	ARG858
B	LYS949

---

site_id	AC8
Number of Residues	3
Details	binding site for residue SO4 B 2004

Chain	Residue
A	LYS943
B	GLN846
B	LYS849

---

site_id	AC9
Number of Residues	15
Details	binding site for residue UHB C 2001

Chain	Residue
C	ASP766
C	LEU769
C	HIS862
C	GLY863
C	SER864
C	ASN868
C	ILE872
C	GLY876
C	LEU877
C	ARG878
C	TYR889
C	TYR896
C	SER904
C	TYR907
C	GLU988

---

site_id	AD1
Number of Residues	4
Details	binding site for residue SO4 C 2002

Chain	Residue
C	LYS903
C	LEU985
C	TYR986
C	GLU988

---

site_id	AD2
Number of Residues	2
Details	binding site for residue SO4 C 2003

Chain	Residue
C	ARG858
C	LYS949

---

site_id	AD3
Number of Residues	2
Details	binding site for residue SO4 C 2004

Chain	Residue
C	GLN846
C	LYS849

---

site_id	AD4
Number of Residues	14
Details	binding site for residue UHB D 2001

Chain	Residue
D	ASP766
D	LEU769
D	HIS862
D	GLY863
D	SER864
D	ASN868
D	ILE872
D	GLY876
D	ARG878
D	TYR889
D	TYR896
D	SER904
D	TYR907
D	GLU988

---

site_id	AD5
Number of Residues	4
Details	binding site for residue SO4 D 2002

Chain	Residue
D	LYS903
D	LEU985
D	TYR986
D	GLU988

---

site_id	AD6
Number of Residues	3
Details	binding site for residue SO4 D 2003

Chain	Residue
D	LYS949
D	ARG858
D	MET929

---

site_id	AD7
Number of Residues	1
Details	binding site for residue SO4 D 2004

Chain	Residue
D	LYS849

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: For poly [ADP-ribose] polymerase activity => ECO:0000305|PubMed:32028527, ECO:0000305|PubMed:7852410, ECO:0000305|PubMed:9315851

Chain	Residue	Details
A	GLU988
B	GLU988
C	GLU988
D	GLU988

---

site_id	SWS_FT_FI2
Number of Residues	16
Details	BINDING: BINDING => ECO:0000250|UniProtKB:Q9UGN5

Chain	Residue	Details
A	HIS862
C	GLY871
C	ARG878
C	SER904
D	HIS862
D	GLY871
D	ARG878
D	SER904
A	GLY871
A	ARG878
A	SER904
B	HIS862
B	GLY871
B	ARG878
B	SER904
C	HIS862

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:18669648, ECO:0007744|PubMed:19690332, ECO:0007744|PubMed:20068231, ECO:0007744|PubMed:21406692, ECO:0007744|PubMed:23186163

Chain	Residue	Details
A	SER782
B	SER782
C	SER782
D	SER782

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163

Chain	Residue	Details
A	SER786
B	SER786
C	SER786
D	SER786

---

site_id	SWS_FT_FI5
Number of Residues	8
Details	CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2); alternate => ECO:0007744|PubMed:25218447, ECO:0007744|PubMed:28112733

Chain	Residue	Details
A	LYS748
B	LYS748
C	LYS748
D	LYS748

---