scPDB - 4o4i entry

Protein Data Bank Entry:

PDB ID : 4o4i

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2013-12-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tubulin alpha-1B chain
ID:	TBA1B_BOVIN
AC:	P81947
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	96 %
B	4 %

Ligand binding site composition:

B-Factor:	34.911
Number of residues:	47
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.388	884.250

% Hydrophobic	% Polar
34.73	65.27
According to VolSite

Ligand :

HET Code:	GTP
Formula:	C10H12N5O14P3
Molecular weight:	519.149 g/mol
DrugBank ID:	DB04137
Buried Surface Area:	84.2 %
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
22.6315	76.2969	50.217

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
O1B	N	GLN- 11	2.9	165.25	H-Bond (Protein Donor)	false
N7	NE2	GLN- 11	3.33	161.12	H-Bond (Protein Donor)	false
O2A	N	ALA- 12	3.05	169.86	H-Bond (Protein Donor)	false
C1'	CB	ALA- 12	4.25	0	Hydrophobic	false
O6	NE2	GLN- 15	2.53	130.36	H-Bond (Protein Donor)	false
O1G	N	ALA- 99	3.1	164.98	H-Bond (Protein Donor)	false
O3G	N	ASN- 101	2.75	159.82	H-Bond (Protein Donor)	false
O2A	OG	SER- 140	2.88	156.87	H-Bond (Protein Donor)	false
O5'	OG	SER- 140	3.11	129.09	H-Bond (Protein Donor)	false
C4'	CB	SER- 140	3.98	0	Hydrophobic	false
C1'	CB	SER- 140	4.41	0	Hydrophobic	false
O3G	N	GLY- 144	2.89	139.37	H-Bond (Protein Donor)	false
O1G	OG1	THR- 145	2.66	133.17	H-Bond (Protein Donor)	false
O3B	OG1	THR- 145	3.35	139.15	H-Bond (Protein Donor)	false
O3B	N	THR- 145	2.87	169.8	H-Bond (Protein Donor)	false
O2B	N	GLY- 146	2.63	145.04	H-Bond (Protein Donor)	false
C5'	CG2	THR- 179	4.49	0	Hydrophobic	false
C2'	CG2	THR- 179	4.2	0	Hydrophobic	false
O3'	OE1	GLU- 183	3.19	138.2	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 183	2.72	151.87	H-Bond (Ligand Donor)	false
O2'	ND2	ASN- 206	3.38	121.85	H-Bond (Protein Donor)	false
N3	ND2	ASN- 206	3.08	177.05	H-Bond (Protein Donor)	false
N2	OD1	ASN- 206	2.77	148	H-Bond (Ligand Donor)	false
O2'	OH	TYR- 224	2.8	150.46	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 224	3.82	0	Aromatic Face/Face	false
C2'	CZ	TYR- 224	4.04	0	Hydrophobic	false
O6	ND2	ASN- 228	3.23	165.71	H-Bond (Protein Donor)	false
N1	OD1	ASN- 228	2.89	163.81	H-Bond (Ligand Donor)	false
O2G	NZ	LYS- 254	2.59	142.43	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 254	2.59	0	Ionic (Protein Cationic)	false
O2G	MG	MG- 502	2.59	0	Metal Acceptor	false
O1B	MG	MG- 502	2.56	0	Metal Acceptor	false
O3'	O	HOH- 611	2.88	179.96	H-Bond (Protein Donor)	false
O1G	O	HOH- 706	2.51	121.21	H-Bond (Protein Donor)	false