scPDB - 3t4k entry

Protein Data Bank Entry:

PDB ID : 3t4k

Resolution :1.770 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:	Histidine kinase 4
ID:	AHK4_ARATH
AC:	Q9C5U0
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	2.7.13.3

Chains:

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

Ligand binding site composition:

B-Factor:	19.274
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.069	357.750

% Hydrophobic	% Polar
59.43	40.57
According to VolSite

Ligand :

HET Code:	EMU
Formula:	C12H11N5
Molecular weight:	225.249 g/mol
DrugBank ID:	-
Buried Surface Area:	74.64 %
Polar Surface area:	66.48 Å2

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

Mass center Coordinates

X	Y	Z
5.40859	22.4906	25.2705

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
C11	CB	ALA- 202	3.94	0	Hydrophobic	false
C13	CB	ALA- 204	3.8	0	Hydrophobic	false
C12	CG2	VAL- 241	4.18	0	Hydrophobic	false
C11	SD	MET- 256	4.37	0	Hydrophobic	false
C13	CG	MET- 256	3.83	0	Hydrophobic	false
N7	OD1	ASP- 262	3.41	150.6	H-Bond (Ligand Donor)	false
N7	OD2	ASP- 262	2.56	143.86	H-Bond (Ligand Donor)	false
N10	OD1	ASP- 262	3.13	173.45	H-Bond (Ligand Donor)	false
C14	CD1	ILE- 266	4.5	0	Hydrophobic	false
N9	N	LEU- 284	3.15	174.83	H-Bond (Protein Donor)	false
C5	CG2	VAL- 292	3.72	0	Hydrophobic	false
C9	CG1	VAL- 292	3.97	0	Hydrophobic	false
C15	CG1	VAL- 292	4.09	0	Hydrophobic	false
C14	CG2	THR- 294	4.15	0	Hydrophobic	false
C13	CB	TYR- 318	4.22	0	Hydrophobic	false