scPDB - 2nn7 entry

Protein Data Bank Entry:

PDB ID : 2nn7

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2006-10-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 1
ID:	CAH1_HUMAN
AC:	P00915
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.2.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	12 %
B	88 %

Ligand binding site composition:

B-Factor:	14.937
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.703	1751.625

% Hydrophobic	% Polar
42.58	57.42
According to VolSite

Ligand :

HET Code:	M29
Formula:	C11H15NO4S
Molecular weight:	257.306 g/mol
DrugBank ID:	DB08157
Buried Surface Area:	57.77 %
Polar Surface area:	94.84 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-32.9612	1.284	-5.57671

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
C10	CE2	PHE- 91	4.44	0	Hydrophobic	false
C8	CE2	PHE- 91	3.63	0	Hydrophobic	false
C2	CB	ALA- 121	4.24	0	Hydrophobic	false
C10	CD2	LEU- 131	3.86	0	Hydrophobic	false
C10	CB	ALA- 132	4.04	0	Hydrophobic	false
C2	CG2	VAL- 143	4.45	0	Hydrophobic	false
C2	CD2	LEU- 198	3.68	0	Hydrophobic	false
O2	N	THR- 199	2.87	149.46	H-Bond (Protein Donor)	false
N	OG1	THR- 199	2.68	151.26	H-Bond (Ligand Donor)	false
N	ZN	ZN- 302	2.07	0	Metal Acceptor	false