scPDB - 3da2 entry

Protein Data Bank Entry:

PDB ID : 3da2

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2008-05-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 13
ID:	CAH13_HUMAN
AC:	Q8N1Q1
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.2.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	9 %
B	91 %

Ligand binding site composition:

B-Factor:	19.602
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.269	2484.000

% Hydrophobic	% Polar
39.54	60.46
According to VolSite

Ligand :

HET Code:	4MD
Formula:	C14H15ClN2O4S2
Molecular weight:	374.863 g/mol
DrugBank ID:	DB07115
Buried Surface Area:	61.68 %
Polar Surface area:	114.29 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
25.631	-9.655	15.9255

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
O1F	NE2	GLN- 93	2.75	142.82	H-Bond (Protein Donor)	false
O1G	NE2	GLN- 93	3.23	122.45	H-Bond (Protein Donor)	false
C1E	CG2	VAL- 122	4.15	0	Hydrophobic	false
C1N	CG2	VAL- 122	3.37	0	Hydrophobic	false
C1J	CZ	PHE- 132	4.2	0	Hydrophobic	false
CL1R	CG2	VAL- 133	3.21	0	Hydrophobic	false
C1V	CB	ALA- 136	3.34	0	Hydrophobic	false
C1J	CD1	LEU- 199	3.21	0	Hydrophobic	false
C1E	CD2	LEU- 199	3.5	0	Hydrophobic	false
O1I	N	THR- 200	2.83	143.21	H-Bond (Protein Donor)	false
N1K	OG1	THR- 200	2.71	170.32	H-Bond (Ligand Donor)	false
C1D	CG2	VAL- 201	4.22	0	Hydrophobic	false
C1E	CG2	VAL- 201	4.23	0	Hydrophobic	false
C1O	CB	VAL- 201	4.15	0	Hydrophobic	false
C1T	CG	PRO- 203	3.83	0	Hydrophobic	false
C1V	CD1	LEU- 205	3.87	0	Hydrophobic	false
N1K	ZN	ZN- 301	1.53	0	Metal Acceptor	false
O1G	O	HOH- 556	2.89	144.3	H-Bond (Protein Donor)	false