scPDB - 3fw3 entry

Protein Data Bank Entry:

PDB ID : 3fw3

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 2009-01-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.070	5.640	5.070	1.000	7.370	8

List of CHEMBLId :

CHEMBL218490

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 4
ID:	CAH4_HUMAN
AC:	P22748
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:	17.275
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)
0.372	340.875

% Hydrophobic	% Polar
44.55	55.45
According to VolSite

Ligand :

HET Code:	ETS
Formula:	C10H17N2O4S3
Molecular weight:	325.448 g/mol
DrugBank ID:	DB00869
Buried Surface Area:	55.11 %
Polar Surface area:	155.91 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
1.63326	7.85437	20.3231

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
C19	CZ2	TRP- 5	4.23	0	Hydrophobic	false
S1	CG2	VAL- 121	3.61	0	Hydrophobic	false
S1	CD2	LEU- 198	3.72	0	Hydrophobic	false
C6	CD1	LEU- 198	4.32	0	Hydrophobic	false
O12	N	THR- 199	2.9	165.25	H-Bond (Protein Donor)	false
N13	OG1	THR- 199	2.65	162.26	H-Bond (Ligand Donor)	false
N13	ZN	ZN- 300	2.03	0	Metal Acceptor	false