scPDB - 4bgg entry

Protein Data Bank Entry:

PDB ID : 4bgg

Resolution :2.560 Å

Experimental Method : X-ray

Deposition Date : 2013-03-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Activin receptor type-1
ID:	ACVR1_HUMAN
AC:	Q04771
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.30

Chains:

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

Ligand binding site composition:

B-Factor:	36.210
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.091	1069.875

% Hydrophobic	% Polar
46.37	53.63
According to VolSite

Ligand :

HET Code:	844
Formula:	C24H28N3O3
Molecular weight:	406.497 g/mol
DrugBank ID:	-
Buried Surface Area:	59.56 %
Polar Surface area:	60.43 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
38.5049	-2.2467	37.1218

Binding mode :

What is Poseview ?

2D View
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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
C21	CG1	VAL- 214	3.71	0	Hydrophobic	false
C22	CB	VAL- 214	4.06	0	Hydrophobic	false
C28	CB	VAL- 214	4.37	0	Hydrophobic	false
C17	CG2	VAL- 214	4.04	0	Hydrophobic	false
C20	CB	VAL- 214	3.88	0	Hydrophobic	false
C04	CG2	VAL- 222	4.27	0	Hydrophobic	false
C10	CG1	VAL- 222	3.82	0	Hydrophobic	false
C12	CG1	VAL- 222	3.94	0	Hydrophobic	false
C01	CB	ALA- 233	4.26	0	Hydrophobic	false
C10	CB	ALA- 233	3.86	0	Hydrophobic	false
C01	CB	LYS- 235	3.45	0	Hydrophobic	false
C03	CB	LYS- 235	4.42	0	Hydrophobic	false
C04	CD	LYS- 235	4.41	0	Hydrophobic	false
C06	CD	LYS- 235	4.14	0	Hydrophobic	false
C06	CD2	LEU- 263	4.22	0	Hydrophobic	false
C03	CD2	LEU- 263	3.96	0	Hydrophobic	false
C01	CD2	LEU- 281	4.27	0	Hydrophobic	false
C06	CD2	LEU- 281	4.1	0	Hydrophobic	false
C01	CG2	THR- 283	3.79	0	Hydrophobic	false
N15	N	HIS- 286	3.02	175.28	H-Bond (Protein Donor)	false
C11	CD1	LEU- 343	3.76	0	Hydrophobic	false
C12	CD2	LEU- 343	3.77	0	Hydrophobic	false
C06	CB	ALA- 353	4.42	0	Hydrophobic	false
C07	CB	ALA- 353	4.16	0	Hydrophobic	false
C30	CB	ALA- 353	4.33	0	Hydrophobic	false
C06	CB	ASP- 354	4.23	0	Hydrophobic	false