scPDB - 1xq0 entry

Protein Data Bank Entry:

PDB ID : 1xq0

Resolution :1.760 Å

Experimental Method : X-ray

Deposition Date : 2004-10-11

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:	16.707
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)
0.617	364.500

% Hydrophobic	% Polar
49.07	50.93
According to VolSite

Ligand :

HET Code:	4TR
Formula:	C16H13BrN6O3S
Molecular weight:	449.282 g/mol
DrugBank ID:	DB04600
Buried Surface Area:	50.88 %
Polar Surface area:	135.51 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
21.5982	31.771	19.9006

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
BR	CG1	VAL- 121	3.74	0	Hydrophobic	false
C6	CG2	VAL- 121	4.22	0	Hydrophobic	false
C13	CE2	PHE- 131	3.46	0	Hydrophobic	false
BR	CD1	LEU- 141	3.73	0	Hydrophobic	false
BR	CG2	VAL- 143	4.07	0	Hydrophobic	false
BR	CD2	LEU- 198	4.11	0	Hydrophobic	false
O1	N	THR- 199	3.05	146.25	H-Bond (Protein Donor)	false
N1	OG1	THR- 199	2.61	152.16	H-Bond (Ligand Donor)	false
C2	CG2	THR- 200	4.23	0	Hydrophobic	false
N1	ZN	ZN- 262	2.13	0	Metal Acceptor	false