scPDB - 2wot entry

Protein Data Bank Entry:

PDB ID : 2wot

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2009-07-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	TGF-beta receptor type-1
ID:	TGFR1_HUMAN
AC:	P36897
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.30

Chains:

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

Ligand binding site composition:

B-Factor:	7.483
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.142	590.625

% Hydrophobic	% Polar
52.00	48.00
According to VolSite

Ligand :

HET Code:	ZZG
Formula:	C26H26N4O4
Molecular weight:	458.509 g/mol
DrugBank ID:	-
Buried Surface Area:	66.11 %
Polar Surface area:	87.62 Å2

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

Mass center Coordinates

X	Y	Z
3.4435	8.11462	4.85059

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
C1	CD1	ILE- 211	4.23	0	Hydrophobic	false
C34	CG2	ILE- 211	3.42	0	Hydrophobic	false
C32	CG2	ILE- 211	3.56	0	Hydrophobic	false
C8	CG1	VAL- 219	4	0	Hydrophobic	false
C11	CG1	VAL- 219	4.06	0	Hydrophobic	false
C14	CB	ALA- 230	4.49	0	Hydrophobic	false
C12	CB	ALA- 230	3.68	0	Hydrophobic	false
C25	CB	ALA- 230	3.48	0	Hydrophobic	false
C16	CB	LYS- 232	4.48	0	Hydrophobic	false
C13	CB	LYS- 232	4.01	0	Hydrophobic	false
N17	NZ	LYS- 232	3.43	126.29	H-Bond (Protein Donor)	false
N24	NZ	LYS- 232	3.03	144.68	H-Bond (Protein Donor)	false
C16	CE2	TYR- 249	4.02	0	Hydrophobic	false
C16	CD2	LEU- 260	4.38	0	Hydrophobic	false
C25	CD2	LEU- 260	3.96	0	Hydrophobic	false
C13	CD2	LEU- 260	4.22	0	Hydrophobic	false
C14	CB	LEU- 278	4.15	0	Hydrophobic	false
C16	CD1	LEU- 278	4.01	0	Hydrophobic	false
C14	CB	SER- 280	3.59	0	Hydrophobic	false
C1	CZ	TYR- 282	4.47	0	Hydrophobic	false
N6	O	HIS- 283	2.92	131.68	H-Bond (Ligand Donor)	false
N27	N	HIS- 283	2.99	160.23	H-Bond (Protein Donor)	false
C31	CB	SER- 287	4.19	0	Hydrophobic	false
C8	CD2	LEU- 340	4.2	0	Hydrophobic	false
C20	CD1	LEU- 340	4.01	0	Hydrophobic	false
C21	CD2	LEU- 340	3.88	0	Hydrophobic	false
C31	CD2	LEU- 340	4.09	0	Hydrophobic	false
C28	CD2	LEU- 340	3.87	0	Hydrophobic	false
C25	CD1	LEU- 340	3.69	0	Hydrophobic	false
C20	CB	ALA- 350	3.85	0	Hydrophobic	false
C22	CB	ASP- 351	4.1	0	Hydrophobic	false
N17	O	HOH- 2051	2.67	171.31	H-Bond (Protein Donor)	false