scPDB - 2a3c entry

Protein Data Bank Entry:

PDB ID : 2a3c

Resolution :2.070 Å

Experimental Method : X-ray

Deposition Date : 2005-06-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Endochitinase B1
ID:	CHIB1_ASPFM
AC:	Q873X9
Organism:	Neosartorya fumigata
Reign:	Eukaryota
TaxID:	746128
EC Number:	3.2.1.14

Chains:

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

Ligand binding site composition:

B-Factor:	25.759
Number of residues:	17
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.490	924.750

% Hydrophobic	% Polar
44.89	55.11
According to VolSite

Ligand :

HET Code:	PNX
Formula:	C13H18N4O3
Molecular weight:	278.307 g/mol
DrugBank ID:	DB00806
Buried Surface Area:	48.24 %
Polar Surface area:	75.51 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
94.2252	76.0042	-8.40165

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
CAI	CH2	TRP- 137	3.97	0	Hydrophobic	false
CAB	CE2	TRP- 137	3.81	0	Hydrophobic	false
CAC	CE3	TRP- 137	3.89	0	Hydrophobic	false
DuAr	DuAr	TRP- 137	3.7	0	Aromatic Face/Face	false
CAB	CB	GLU- 177	4.42	0	Hydrophobic	false
CAB	CE1	TYR- 178	3.62	0	Hydrophobic	false
CAI	CB	ASP- 246	4.05	0	Hydrophobic	false
CAA	CB	PHE- 251	3.89	0	Hydrophobic	false
CAK	CD1	PHE- 251	4.14	0	Hydrophobic	false
OAD	N	PHE- 251	3	151.98	H-Bond (Protein Donor)	false
CAH	CD	ARG- 301	3.88	0	Hydrophobic	false