scPDB - 1eou entry

Protein Data Bank Entry:

PDB ID : 1eou

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2000-03-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.040	7.100	7.420	0.850	8.000	5

List of CHEMBLId :

CHEMBL417656

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:	7.956
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.376	367.875

% Hydrophobic	% Polar
45.87	54.13
According to VolSite

Ligand :

HET Code:	SMS
Formula:	C9H15NO10S2
Molecular weight:	361.346 g/mol
DrugBank ID:	DB02894
Buried Surface Area:	65.08 %
Polar Surface area:	166.44 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	1
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-4.26205	3.74432	14.1813

Binding mode :

What is Poseview ?

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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
O1	NE2	GLN- 92	3.12	155.2	H-Bond (Protein Donor)	false
C1	CG2	VAL- 121	4.28	0	Hydrophobic	false
C6	CZ	PHE- 130	4.37	0	Hydrophobic	false
C1	CD2	LEU- 197	4.29	0	Hydrophobic	false
O9	N	THR- 198	2.93	157.23	H-Bond (Protein Donor)	false
C3	CB	THR- 199	4.41	0	Hydrophobic	false
C9	CG2	THR- 199	3.95	0	Hydrophobic	false
N1	ZN	ZN- 300	2.13	0	Metal Acceptor	false