scPDB - 1bn4 entry

Protein Data Bank Entry:

PDB ID : 1bn4

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 1998-07-31

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:	10.065
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.310	354.375

% Hydrophobic	% Polar
44.76	55.24
According to VolSite

Ligand :

HET Code:	AL9
Formula:	C12H14N2O5S3
Molecular weight:	362.445 g/mol
DrugBank ID:	DB03526
Buried Surface Area:	53.75 %
Polar Surface area:	160.55 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-3.66891	5.46086	14.8851

Binding mode :

What is Poseview ?

2D View
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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	3.64	0	Hydrophobic	false
C13	CG2	VAL- 135	4.5	0	Hydrophobic	false
C14	CG1	VAL- 135	3.85	0	Hydrophobic	false
S2	CD2	LEU- 198	3.54	0	Hydrophobic	false
C9	CD1	LEU- 198	3.93	0	Hydrophobic	false
C15	CD1	LEU- 198	3.5	0	Hydrophobic	false
O1A	N	THR- 199	2.78	154.88	H-Bond (Protein Donor)	false
N21	OG1	THR- 199	2.55	168.96	H-Bond (Ligand Donor)	false
C15	CG	PRO- 202	3.86	0	Hydrophobic	false
C14	CG	PRO- 202	3.87	0	Hydrophobic	false
C14	CD1	LEU- 204	3.88	0	Hydrophobic	false
N21	ZN	ZN- 262	1.89	0	Metal Acceptor	false