scPDB - 3gxl entry

Protein Data Bank Entry:

PDB ID : 3gxl

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-04-02

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:	19.733
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.002	587.250

% Hydrophobic	% Polar
45.98	54.02
According to VolSite

Ligand :

HET Code:	QIG
Formula:	C21H16N6
Molecular weight:	352.392 g/mol
DrugBank ID:	DB08450
Buried Surface Area:	68.48 %
Polar Surface area:	79.38 Å2

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

Mass center Coordinates

X	Y	Z
16.0351	66.3851	5.75989

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
C15	CD1	ILE- 11	3.77	0	Hydrophobic	false
C5	CG1	VAL- 19	4.18	0	Hydrophobic	false
C22	CG2	VAL- 19	4.24	0	Hydrophobic	false
C12	CG1	VAL- 19	4.05	0	Hydrophobic	false
C20	CB	ALA- 30	4.18	0	Hydrophobic	false
C4	CB	ALA- 30	4.03	0	Hydrophobic	false
N28	NZ	LYS- 32	2.98	169.3	H-Bond (Protein Donor)	false
C4	CB	LYS- 32	3.92	0	Hydrophobic	false
C1	CE2	TYR- 49	3.56	0	Hydrophobic	false
C1	CD1	PHE- 62	4.3	0	Hydrophobic	false
C1	CD1	LEU- 78	3.88	0	Hydrophobic	false
C3	CB	LEU- 78	4.04	0	Hydrophobic	false
C3	CB	SER- 80	3.64	0	Hydrophobic	false
N18	N	HIS- 83	2.66	176.14	H-Bond (Protein Donor)	false
C24	CB	ASN- 138	4.15	0	Hydrophobic	false
C15	CD2	LEU- 140	4.4	0	Hydrophobic	false
C12	CD2	LEU- 140	3.87	0	Hydrophobic	false
C21	CD1	LEU- 140	3.66	0	Hydrophobic	false
C26	CB	ASP- 151	3.26	0	Hydrophobic	false