scPDB - 3zwo entry

Protein Data Bank Entry:

PDB ID : 3zwo

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-08-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase
ID:	NADA_APLCA
AC:	P29241
Organism:	Aplysia californica
Reign:	Eukaryota
TaxID:	6500
EC Number:	3.2.2.6

Chains:

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

Ligand binding site composition:

B-Factor:	23.803
Number of residues:	35
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.037	347.625

% Hydrophobic	% Polar
53.40	46.60
According to VolSite

Ligand :

HET Code:	G2Q
Formula:	C15H21N5O14P2
Molecular weight:	557.300 g/mol
DrugBank ID:	-
Buried Surface Area:	63.45 %
Polar Surface area:	312.25 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	4
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-0.264639	4.72269	-2.52658

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
C1X	CZ2	TRP- 77	3.83	0	Hydrophobic	false
C5'	CH2	TRP- 77	3.42	0	Hydrophobic	false
C5X	CZ3	TRP- 77	3.72	0	Hydrophobic	false
C3'	CH2	TRP- 77	3.84	0	Hydrophobic	false
C3X	CE2	TRP- 77	3.45	0	Hydrophobic	false
O3X	N	TRP- 77	2.87	168.25	H-Bond (Protein Donor)	false
O1B	OG	SER- 78	2.52	146.59	H-Bond (Protein Donor)	false
O2A	N	GLY- 79	2.53	132.41	H-Bond (Protein Donor)	false
C1X	CD2	LEU- 97	3.73	0	Hydrophobic	false
C2X	CB	LEU- 97	4.23	0	Hydrophobic	false
N2	OE2	GLU- 98	2.6	125.08	H-Bond (Ligand Donor)	false
N1	OD1	ASN- 107	2.95	159.32	H-Bond (Ligand Donor)	false
N2	OD1	ASN- 107	3.33	138.12	H-Bond (Ligand Donor)	false
O6	N	SER- 108	2.89	148.26	H-Bond (Protein Donor)	false
C2'	CB	TRP- 140	3.91	0	Hydrophobic	false
C1'	CE2	PHE- 174	4.04	0	Hydrophobic	false
C2'	CD2	PHE- 174	3.85	0	Hydrophobic	false
C4'	CG	PHE- 174	4.41	0	Hydrophobic	false
C4X	CB	PHE- 174	4.2	0	Hydrophobic	false
O2B	N	PHE- 174	2.81	163.17	H-Bond (Protein Donor)	false
O1B	N	PHE- 175	3.01	156.41	H-Bond (Protein Donor)	false
O3X	OE1	GLU- 179	2.59	146.3	H-Bond (Ligand Donor)	false
O2X	O	HOH- 2095	2.9	162.91	H-Bond (Protein Donor)	false