scPDB - 4b45 entry

Protein Data Bank Entry:

PDB ID : 4b45

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2012-07-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tubulin-like protein CetZ2
ID:	CETZ2_HALVD
AC:	D4GTC1
Organism:	Haloferax volcanii
Reign:	Archaea
TaxID:	309800
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	47.442
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.490	469.125

% Hydrophobic	% Polar
39.57	60.43
According to VolSite

Ligand :

HET Code:	GSP
Formula:	C10H14N5O13P3S
Molecular weight:	537.230 g/mol
DrugBank ID:	DB01864
Buried Surface Area:	64.94 %
Polar Surface area:	344.91 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	6
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
0.31825	-36.1366	-14.7507

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- 10	2.82	164.58	H-Bond (Protein Donor)	false
O2A	N	ALA- 11	2.7	174.62	H-Bond (Protein Donor)	false
C1'	CB	ALA- 11	4.14	0	Hydrophobic	false
O6	NZ	LYS- 14	3.16	140.41	H-Bond (Protein Donor)	false
O3G	N	GLY- 66	2.57	139.57	H-Bond (Protein Donor)	false
O3B	N	GLY- 106	3.25	163.5	H-Bond (Protein Donor)	false
O3B	N	SER- 107	3.44	175.6	H-Bond (Protein Donor)	false
O2B	N	SER- 107	2.98	121.1	H-Bond (Protein Donor)	false
O2B	N	GLY- 108	2.99	171.42	H-Bond (Protein Donor)	false
O3'	OE1	GLU- 138	2.62	165.98	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 138	3.03	123.06	H-Bond (Ligand Donor)	false
N2	OD1	ASN- 165	3.08	145.14	H-Bond (Ligand Donor)	false
N3	ND2	ASN- 165	3.26	162.21	H-Bond (Protein Donor)	false
C2'	CZ	TYR- 179	4.11	0	Hydrophobic	false
C1'	CE1	TYR- 179	4.22	0	Hydrophobic	false
O2'	OH	TYR- 179	2.79	172.7	H-Bond (Ligand Donor)	false
DuAr	DuAr	TYR- 179	3.87	0	Aromatic Face/Face	false
O6	ND2	ASN- 183	3.1	162.16	H-Bond (Protein Donor)	false
N1	OD1	ASN- 183	2.74	150.88	H-Bond (Ligand Donor)	false
N2	OD1	ASN- 183	3.15	130.35	H-Bond (Ligand Donor)	false
O2A	O	HOH- 2003	2.72	179.93	H-Bond (Protein Donor)	false
O3B	O	HOH- 2012	2.58	179.98	H-Bond (Protein Donor)	false
O2'	O	HOH- 2042	3.25	153.3	H-Bond (Protein Donor)	false