scPDB - 2eu3 entry

Protein Data Bank Entry:

PDB ID : 2eu3

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2005-10-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 2
ID:	CAH2_HUMAN
AC:	P00918
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.2.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	13.733
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.475	384.750

% Hydrophobic	% Polar
49.12	50.88
According to VolSite

Ligand :

HET Code:	FF3
Formula:	C3H4F2N4O2S2
Molecular weight:	230.216 g/mol
DrugBank ID:	-
Buried Surface Area:	71.15 %
Polar Surface area:	148.57 Å2

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

Mass center Coordinates

X	Y	Z
-5.06631	1.34485	14.6851

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
N4	OD1	ASN- 67	3.12	149.45	H-Bond (Ligand Donor)	false
N1	NE2	GLN- 92	3.09	145.7	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 94	3.49	0	Aromatic Face/Face	false
F1	CD2	LEU- 198	3.28	0	Hydrophobic	false
F2	CB	LEU- 198	3.67	0	Hydrophobic	false
O1	N	THR- 199	2.88	152.81	H-Bond (Protein Donor)	false
N3	OG1	THR- 199	2.79	159.74	H-Bond (Ligand Donor)	false
S1	CG2	THR- 200	3.72	0	Hydrophobic	false
F2	CB	THR- 200	3.55	0	Hydrophobic	false
N3	ZN	ZN- 262	1.97	0	Metal Acceptor	false