scPDB - 1bnu entry

Protein Data Bank Entry:

PDB ID : 1bnu

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 1998-07-30

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:	9.594
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.315	300.375

% Hydrophobic	% Polar
48.31	51.69
According to VolSite

Ligand :

HET Code:	AL3
Formula:	C11H12N2O5S4
Molecular weight:	380.483 g/mol
DrugBank ID:	DB04089
Buried Surface Area:	60.21 %
Polar Surface area:	191.01 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-4.1835	4.81727	14.7102

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
S2	CG2	VAL- 121	3.68	0	Hydrophobic	false
S16	CG1	VAL- 135	4.18	0	Hydrophobic	false
C11	CD1	LEU- 198	3.85	0	Hydrophobic	false
S2	CD2	LEU- 198	3.72	0	Hydrophobic	false
S16	CD1	LEU- 198	4.11	0	Hydrophobic	false
O1A	N	THR- 199	2.91	152.19	H-Bond (Protein Donor)	false
N21	OG1	THR- 199	2.8	168.02	H-Bond (Ligand Donor)	false
O5	OG1	THR- 200	2.79	161	H-Bond (Ligand Donor)	false
S16	CG	PRO- 202	3.96	0	Hydrophobic	false
S16	CD1	LEU- 204	4.28	0	Hydrophobic	false
N21	ZN	ZN- 262	2.08	0	Metal Acceptor	false