scPDB - 3a0t entry

Protein Data Bank Entry:

PDB ID : 3a0t

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2009-03-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Sensor histidine kinase
ID:	Q9X180_THEMA
AC:	Q9X180
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.116
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.856	445.500

% Hydrophobic	% Polar
42.42	57.58
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	73.97 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-35.0906	9.15111	38.2924

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
N7	O	HOH- 10	3.44	165.19	H-Bond (Protein Donor)	false
N1	O	HOH- 16	2.78	179.95	H-Bond (Protein Donor)	false
O2A	ND2	ASN- 661	2.83	148	H-Bond (Protein Donor)	false
N6	OD1	ASN- 689	2.87	169.54	H-Bond (Ligand Donor)	false
C4'	CB	ILE- 702	4.24	0	Hydrophobic	false
C1'	CG2	ILE- 702	4.01	0	Hydrophobic	false
C4'	CD2	PHE- 707	4.24	0	Hydrophobic	false
O2B	OG1	THR- 708	2.63	160.42	H-Bond (Protein Donor)	false
O3'	N	THR- 709	2.97	174.78	H-Bond (Protein Donor)	false
O3'	OG1	THR- 709	3.2	124.47	H-Bond (Protein Donor)	false
O2'	OG1	THR- 709	2.68	162.72	H-Bond (Ligand Donor)	false
O1B	NZ	LYS- 710	2.78	170.28	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 710	2.78	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 710	4	0	Ionic (Protein Cationic)	false
O3B	OG1	THR- 714	3.3	158.01	H-Bond (Protein Donor)	false
O3B	N	GLY- 715	2.91	156.46	H-Bond (Protein Donor)	false
O1A	N	LEU- 718	2.82	163.45	H-Bond (Protein Donor)	false
C5'	CD1	LEU- 718	4.09	0	Hydrophobic	false
O1B	MG	MG- 800	2.04	0	Metal Acceptor	false
O2A	MG	MG- 800	2.02	0	Metal Acceptor	false