scPDB - 3q71 entry

Protein Data Bank Entry:

PDB ID : 3q71

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-01-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Poly [ADP-ribose] polymerase 14
ID:	PAR14_HUMAN
AC:	Q460N5
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.30

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	16.619
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.052	587.250

% Hydrophobic	% Polar
51.72	48.28
According to VolSite

Ligand :

HET Code:	AR6
Formula:	C15H21N5O14P2
Molecular weight:	557.300 g/mol
DrugBank ID:	DB02059
Buried Surface Area:	68.21 %
Polar Surface area:	316.8 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-25.2138	14.8155	-24.2712

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
O2D	O	HOH- 7	2.77	158.52	H-Bond (Protein Donor)	false
O3D	O	HOH- 22	3.06	150.34	H-Bond (Protein Donor)	false
N3	O	HOH- 87	2.9	179.94	H-Bond (Protein Donor)	false
N1	N	VAL- 1023	2.92	172.45	H-Bond (Protein Donor)	false
N6	OE1	GLN- 1024	3.08	172.2	H-Bond (Ligand Donor)	false
O1B	OG	SER- 1034	2.57	154.27	H-Bond (Protein Donor)	false
O1A	N	LEU- 1046	2.86	164.37	H-Bond (Protein Donor)	false
C5'	CB	LEU- 1046	4.22	0	Hydrophobic	false
N6	OG	SER- 1049	2.89	133.37	H-Bond (Ligand Donor)	false
O1B	N	GLY- 1133	2.79	154.2	H-Bond (Protein Donor)	false
O3'	OG1	THR- 1134	2.63	157.29	H-Bond (Ligand Donor)	false
O2B	N	GLY- 1135	2.77	137.37	H-Bond (Protein Donor)	false
O2A	N	ASN- 1136	2.73	173.39	H-Bond (Protein Donor)	false
C5D	CB	ASN- 1136	3.24	0	Hydrophobic	false
C1D	CD2	LEU- 1137	4.14	0	Hydrophobic	false
C5D	CG	LEU- 1137	4.28	0	Hydrophobic	false
O2B	N	LEU- 1137	3.18	179.05	H-Bond (Protein Donor)	false
O2'	OD1	ASP- 1175	2.54	135.15	H-Bond (Ligand Donor)	false