scPDB - 4lu3 entry

Protein Data Bank Entry:

PDB ID : 4lu3

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-07-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.380	7.430	7.390	0.160	8.240	39

List of CHEMBLId :

CHEMBL20

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 14
ID:	CAH14_HUMAN
AC:	Q9ULX7
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:	11.524
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.505	405.000

% Hydrophobic	% Polar
41.67	58.33
According to VolSite

Ligand :

HET Code:	AZM
Formula:	C4H6N4O3S2
Molecular weight:	222.245 g/mol
DrugBank ID:	DB00819
Buried Surface Area:	67.12 %
Polar Surface area:	151.66 Å2

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

Mass center Coordinates

X	Y	Z
67.368	36.8885	1.71938

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
O3	NE2	GLN- 92	3.49	121.64	H-Bond (Protein Donor)	false
S2	CG2	VAL- 121	4.01	0	Hydrophobic	false
C4	CD2	LEU- 131	3.72	0	Hydrophobic	false
C4	CB	ALA- 135	4.28	0	Hydrophobic	false
S2	CD2	LEU- 198	3.86	0	Hydrophobic	false
N1	OG1	THR- 199	2.84	152.71	H-Bond (Ligand Donor)	false
O1	N	THR- 199	2.97	152.5	H-Bond (Protein Donor)	false
N3	OG1	THR- 200	2.82	131.92	H-Bond (Protein Donor)	false
N1	ZN	ZN- 301	1.99	0	Metal Acceptor	false