scPDB - 3nl6 entry

Protein Data Bank Entry:

PDB ID : 3nl6

Resolution :2.610 Å

Experimental Method : X-ray

Deposition Date : 2010-06-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q6FV03_CANGA
AC:	Q6FV03
Organism:	Candida glabrata
Reign:	Eukaryota
TaxID:	284593
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	46.736
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.943	820.125

% Hydrophobic	% Polar
40.33	59.67
According to VolSite

Ligand :

HET Code:	TPS
Formula:	C12H16N4O4PS
Molecular weight:	343.319 g/mol
DrugBank ID:	DB03416
Buried Surface Area:	68.59 %
Polar Surface area:	166.15 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
74.3245	41.4596	-15.0988

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
CM2	CE2	TYR- 13	3.6	0	Hydrophobic	false
N3A	NE2	GLN- 43	3.25	139.76	H-Bond (Protein Donor)	false
N4A	OE1	GLN- 43	3.12	158.34	H-Bond (Ligand Donor)	false
CM4	CD	ARG- 45	3.57	0	Hydrophobic	false
DuAr	DuAr	HIS- 90	3.73	0	Aromatic Face/Face	false
CM2	CE1	TYR- 134	3.75	0	Hydrophobic	false
S1	CG2	THR- 139	3.79	0	Hydrophobic	false
S1	CG2	THR- 143	4.42	0	Hydrophobic	false
C7	CG2	THR- 143	3.63	0	Hydrophobic	false
C7	CB	THR- 145	3.39	0	Hydrophobic	false
CM2	CG2	VAL- 177	4.38	0	Hydrophobic	false
C5A	CD1	ILE- 179	3.77	0	Hydrophobic	false
C5	CD1	ILE- 179	3.61	0	Hydrophobic	false
O1	N	GLY- 181	3.09	156.64	H-Bond (Protein Donor)	false
CM2	SG	CYS- 207	4.48	0	Hydrophobic	false
O3	N	VAL- 209	2.84	160.45	H-Bond (Protein Donor)	false
C6	CG2	VAL- 209	3.89	0	Hydrophobic	false
O3	N	SER- 210	3.17	131.36	H-Bond (Protein Donor)	false