scPDB - 3znc entry

Protein Data Bank Entry:

PDB ID : 3znc

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1998-02-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 4
ID:	CAH4_MOUSE
AC:	Q64444
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	4.2.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	22.146
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.509	354.375

% Hydrophobic	% Polar
44.76	55.24
According to VolSite

Ligand :

HET Code:	BZ1
Formula:	C12H22N3O5S3
Molecular weight:	384.515 g/mol
DrugBank ID:	DB01194
Buried Surface Area:	48.47 %
Polar Surface area:	168.37 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
3.79683	36.002	19.7423

Binding mode :

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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
N2	ZN	ZN- 1	1.91	0	Metal Acceptor	false
C5	CG2	THR- 65	4.31	0	Hydrophobic	false
S2	CG2	VAL- 121	3.48	0	Hydrophobic	false
C4	CZ	PHE- 141	3.99	0	Hydrophobic	false
S2	CG	LEU- 198	4.37	0	Hydrophobic	false
C2	CD2	LEU- 198	3.56	0	Hydrophobic	false
N2	OG1	THR- 199	2.74	142.86	H-Bond (Ligand Donor)	false
O3	N	THR- 199	2.82	161.31	H-Bond (Protein Donor)	false
C5	CG2	THR- 200	4.46	0	Hydrophobic	false
N1	OG1	THR- 200	3.1	141.74	H-Bond (Ligand Donor)	false