scPDB - 2wou entry

Protein Data Bank Entry:

PDB ID : 2wou

Resolution :2.300 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:	15.481
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.253	874.125

% Hydrophobic	% Polar
53.28	46.72
According to VolSite

Ligand :

HET Code:	ZZF
Formula:	C18H18N4O3S
Molecular weight:	370.426 g/mol
DrugBank ID:	-
Buried Surface Area:	64.09 %
Polar Surface area:	115.58 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.43162	7.8825	4.21858

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
C20	CG2	ILE- 211	3.41	0	Hydrophobic	false
C5	CG1	VAL- 219	4.34	0	Hydrophobic	false
C15	CG1	VAL- 219	4.08	0	Hydrophobic	false
C4	CB	ALA- 230	3.63	0	Hydrophobic	false
C10	CB	ALA- 230	3.26	0	Hydrophobic	false
C1	CD	LYS- 232	4.26	0	Hydrophobic	false
C3	CB	LYS- 232	3.96	0	Hydrophobic	false
C1	CE2	TYR- 249	4.15	0	Hydrophobic	false
C1	CD2	LEU- 260	4.36	0	Hydrophobic	false
C5	CD2	LEU- 260	4.45	0	Hydrophobic	false
C8	CD2	LEU- 260	4.04	0	Hydrophobic	false
C11	CD2	LEU- 260	4.02	0	Hydrophobic	false
C1	CB	LEU- 278	3.71	0	Hydrophobic	false
C1	CB	SER- 280	4.23	0	Hydrophobic	false
C3	CB	SER- 280	3.76	0	Hydrophobic	false
N13	N	HIS- 283	3.1	158.04	H-Bond (Protein Donor)	false
N16	O	HIS- 283	2.98	142.26	H-Bond (Ligand Donor)	false
N26	OD2	ASP- 290	2.58	137.24	H-Bond (Ligand Donor)	false
C8	CD1	LEU- 340	4.41	0	Hydrophobic	false
C15	CD2	LEU- 340	4.16	0	Hydrophobic	false
C11	CD1	LEU- 340	3.82	0	Hydrophobic	false
C22	CD2	LEU- 340	3.88	0	Hydrophobic	false
C8	CB	ALA- 350	3.92	0	Hydrophobic	false
N7	O	HOH- 2024	2.73	179.94	H-Bond (Protein Donor)	false