scPDB - 3lqs entry

Protein Data Bank Entry:

PDB ID : 3lqs

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-02-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	D-alanine aminotransferase
ID:	DAAA_BACYM
AC:	P19938
Organism:	Bacillus sp.
Reign:	Bacteria
TaxID:	72579
EC Number:	2.6.1.21

Chains:

Chain Name:	Percentage of Residues within binding site
A	94 %
B	6 %

Ligand binding site composition:

B-Factor:	17.075
Number of residues:	40
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.585	756.000

% Hydrophobic	% Polar
30.80	69.20
According to VolSite

Ligand :

HET Code:	PSZ
Formula:	C13H12N2O7PS
Molecular weight:	371.282 g/mol
DrugBank ID:	-
Buried Surface Area:	65.15 %
Polar Surface area:	195.75 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
47.3223	18.5826	13.0459

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
S	CG1	VAL- 33	3.74	0	Hydrophobic	false
O1P	NH1	ARG- 50	2.9	137.01	H-Bond (Protein Donor)	false
O1P	NH2	ARG- 50	2.89	137.66	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 50	3.29	0	Ionic (Protein Cationic)	false
C2A	CG	GLU- 177	4.38	0	Hydrophobic	false
N4A	O	SER- 180	2.84	152.57	H-Bond (Ligand Donor)	false
C3	CB	SER- 180	4.31	0	Hydrophobic	false
C2A	CB	LEU- 201	4.47	0	Hydrophobic	false
C4	CD1	LEU- 201	3.78	0	Hydrophobic	false
C5	CD1	LEU- 201	3.72	0	Hydrophobic	false
O1P	N	ILE- 204	2.75	151.58	H-Bond (Protein Donor)	false
O3P	OG1	THR- 205	2.76	151.89	H-Bond (Protein Donor)	false
O3P	N	THR- 205	2.93	153.69	H-Bond (Protein Donor)	false
C5A	CB	SER- 240	3.89	0	Hydrophobic	false
S	CB	THR- 241	4.38	0	Hydrophobic	false
O2P	N	THR- 241	2.85	145.89	H-Bond (Protein Donor)	false
O2P	OG1	THR- 241	2.67	161.01	H-Bond (Protein Donor)	false
O1T	OG1	THR- 242	3.06	125.79	H-Bond (Protein Donor)	false
S	CG2	THR- 242	3.78	0	Hydrophobic	false
O3P	O	HOH- 293	2.69	179.99	H-Bond (Protein Donor)	false
O3	O	HOH- 312	2.88	165.9	H-Bond (Protein Donor)	false