scPDB - 3t50 entry

Protein Data Bank Entry:

PDB ID : 3t50

Resolution :1.640 Å

Experimental Method : X-ray

Deposition Date : 2011-07-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Blue-light-activated histidine kinase
ID:	LOVHK_BRUME
AC:	Q8YC53
Organism:	Brucella melitensis biotype 1
Reign:	Bacteria
TaxID:	224914
EC Number:	2.7.13.3

Chains:

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

Ligand binding site composition:

B-Factor:	18.926
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.960	519.750

% Hydrophobic	% Polar
56.49	43.51
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	72.75 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
16.6665	-27.8264	-0.633742

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
C6	CD1	LEU- 35	3.94	0	Hydrophobic	false
C7M	CB	LEU- 35	4.46	0	Hydrophobic	false
C7M	CG2	THR- 37	3.65	0	Hydrophobic	false
O2'	OD1	ASN- 68	2.86	169.02	H-Bond (Ligand Donor)	false
C9A	CB	CYS- 69	3.82	0	Hydrophobic	false
C2'	CB	CYS- 69	4.35	0	Hydrophobic	false
C2'	CB	ARG- 70	4.34	0	Hydrophobic	false
O1P	CZ	ARG- 70	3.69	0	Ionic (Protein Cationic)	false
O2P	CZ	ARG- 70	3.64	0	Ionic (Protein Cationic)	false
O1P	NE	ARG- 70	2.83	168.41	H-Bond (Protein Donor)	false
O2P	NH2	ARG- 70	2.87	156.8	H-Bond (Protein Donor)	false
O2	NE2	GLN- 73	2.82	161.3	H-Bond (Protein Donor)	false
O4'	NE2	GLN- 73	2.94	167.07	H-Bond (Protein Donor)	false
C5'	CG1	VAL- 82	3.68	0	Hydrophobic	false
C1'	CG2	ILE- 85	3.56	0	Hydrophobic	false
C4'	CG2	ILE- 85	4.06	0	Hydrophobic	false
C5'	CB	LYS- 86	3.7	0	Hydrophobic	false
C8M	CD1	ILE- 89	3.64	0	Hydrophobic	false
O2	ND2	ASN- 101	3.07	151.24	H-Bond (Protein Donor)	false
N3	OD1	ASN- 101	2.77	172.23	H-Bond (Ligand Donor)	false
C6	CD1	ILE- 115	4.03	0	Hydrophobic	false
C7	CG1	ILE- 115	4.03	0	Hydrophobic	false
C7M	CG2	ILE- 115	4.44	0	Hydrophobic	false
C8M	CG2	ILE- 115	4.19	0	Hydrophobic	false
C9	CD1	ILE- 115	3.69	0	Hydrophobic	false
C7M	CB	PHE- 128	3.94	0	Hydrophobic	false
C8M	CB	PHE- 128	3.68	0	Hydrophobic	false
C7M	CB	SER- 130	3.77	0	Hydrophobic	false
O4	NE2	GLN- 132	2.73	125.46	H-Bond (Protein Donor)	false
O2'	O	HOH- 328	3.09	124.04	H-Bond (Protein Donor)	false