scPDB - 2bto entry

Protein Data Bank Entry:

PDB ID : 2bto

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2005-06-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tubulin
ID:	Q8GCC5_9BACT
AC:	Q8GCC5
Organism:	Prosthecobacter dejongeii
Reign:	Bacteria
TaxID:	48465
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	50.508
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.141	489.375

% Hydrophobic	% Polar
36.55	63.45
According to VolSite

Ligand :

HET Code:	GTP
Formula:	C10H12N5O14P3
Molecular weight:	519.149 g/mol
DrugBank ID:	DB04137
Buried Surface Area:	62.52 %
Polar Surface area:	335.56 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
114.858	-15.837	27.4019

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
O1A	NE2	GLN- 13	3.3	165.7	H-Bond (Protein Donor)	false
O2A	N	ALA- 14	3.19	166	H-Bond (Protein Donor)	false
O6	NE2	GLN- 17	2.93	133.92	H-Bond (Protein Donor)	false
O2G	N	ALA- 101	2.96	154.65	H-Bond (Protein Donor)	false
O3G	N	GLY- 103	3.42	131.8	H-Bond (Protein Donor)	false
C4'	CB	ALA- 142	4.09	0	Hydrophobic	false
O1G	N	GLY- 146	2.82	137.57	H-Bond (Protein Donor)	false
O1G	N	THR- 147	2.84	123.64	H-Bond (Protein Donor)	false
O1G	OG1	THR- 147	3.17	173.32	H-Bond (Protein Donor)	false
O2B	N	THR- 147	2.77	135.18	H-Bond (Protein Donor)	false
O2B	N	GLY- 148	2.92	149.39	H-Bond (Protein Donor)	false
O3'	OE1	GLU- 185	3.46	135.36	H-Bond (Ligand Donor)	false
N2	OD1	ASN- 208	2.8	161.73	H-Bond (Ligand Donor)	false
N3	ND2	ASN- 208	3.12	160.01	H-Bond (Protein Donor)	false
O6	ND2	ASN- 230	3.04	156.08	H-Bond (Protein Donor)	false
N1	OD1	ASN- 230	2.63	162.3	H-Bond (Ligand Donor)	false
O2A	O	HOH- 2004	3.11	135.6	H-Bond (Protein Donor)	false