scPDB - 2nmx entry

Protein Data Bank Entry:

PDB ID : 2nmx

Resolution :1.550 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	82 %
B	18 %

Ligand binding site composition:

B-Factor:	16.145
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.707	1741.500

% Hydrophobic	% Polar
47.09	52.91
According to VolSite

Ligand :

HET Code:	M25
Formula:	C10H14N2O3S
Molecular weight:	242.295 g/mol
DrugBank ID:	DB08155
Buried Surface Area:	62.87 %
Polar Surface area:	97.63 Å2

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

Mass center Coordinates

X	Y	Z
-17.682	0.790812	-17.1619

Binding mode :

What is Poseview ?

2D View
3D View

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
O3	NE2	GLN- 92	3.05	124.5	H-Bond (Protein Donor)	false
C6	CB	ALA- 121	4.44	0	Hydrophobic	false
C10	CB	ALA- 132	3.57	0	Hydrophobic	false
C10	CB	GLU- 133	4.37	0	Hydrophobic	false
C2	CD2	LEU- 198	3.6	0	Hydrophobic	false
O2	N	THR- 199	2.99	145.75	H-Bond (Protein Donor)	false
N1	OG1	THR- 199	2.59	146.88	H-Bond (Ligand Donor)	false
N1	ZN	ZN- 301	2.19	0	Metal Acceptor	false