scPDB - 4n16 entry

Protein Data Bank Entry:

PDB ID : 4n16

Resolution :1.540 Å

Experimental Method : X-ray

Deposition Date : 2013-10-03

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:	6.425
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.452	367.875

% Hydrophobic	% Polar
50.46	49.54
According to VolSite

Ligand :

HET Code:	CHD
Formula:	C24H39O5
Molecular weight:	407.563 g/mol
DrugBank ID:	DB02659
Buried Surface Area:	40.03 %
Polar Surface area:	100.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-1.47031	6.94407	81.179

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
C6	CD1	ILE- 91	3.7	0	Hydrophobic	false
C7	CG	GLN- 92	4.45	0	Hydrophobic	false
C15	CG	GLN- 92	3.91	0	Hydrophobic	false
O7	NE2	GLN- 92	3.46	154.04	H-Bond (Protein Donor)	false
C15	CG1	VAL- 121	4.13	0	Hydrophobic	false
C16	CG2	VAL- 121	4.13	0	Hydrophobic	false
C8	CE2	PHE- 131	4.06	0	Hydrophobic	false
C18	CZ	PHE- 131	3.61	0	Hydrophobic	false
C19	CE2	PHE- 131	4.03	0	Hydrophobic	false
C15	CZ	PHE- 131	4.01	0	Hydrophobic	false
C18	CD1	LEU- 198	4.39	0	Hydrophobic	false
C20	CD2	LEU- 198	4.28	0	Hydrophobic	false
C21	CD1	LEU- 198	4.44	0	Hydrophobic	false
C23	CB	LEU- 198	4.41	0	Hydrophobic	false
C23	CG2	THR- 200	4.2	0	Hydrophobic	false
O25	ZN	ZN- 307	2.55	0	Metal Acceptor	false
O26	ZN	ZN- 307	1.98	0	Metal Acceptor	false