scPDB - 3oom entry

Protein Data Bank Entry:

PDB ID : 3oom

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-08-31

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
A	100 %

Ligand binding site composition:

B-Factor:	21.933
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.381	506.250

% Hydrophobic	% Polar
61.33	38.67
According to VolSite

Ligand :

HET Code:	507
Formula:	C19H21N4O2
Molecular weight:	337.396 g/mol
DrugBank ID:	-
Buried Surface Area:	64.61 %
Polar Surface area:	69.77 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
6.2328	25.406	15.4388

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
OAQ	O	HOH- 45	2.76	148.11	H-Bond (Protein Donor)	false
CAJ	CZ	TYR- 219	3.94	0	Hydrophobic	false
CAL	CB	VAL- 222	4.4	0	Hydrophobic	false
CAT	CG1	VAL- 222	4.15	0	Hydrophobic	false
CAE	CB	ALA- 233	3.66	0	Hydrophobic	false
CAC	CB	LYS- 235	4.01	0	Hydrophobic	false
CAD	CD	LYS- 235	4.08	0	Hydrophobic	false
CAC	CD2	LEU- 263	3.94	0	Hydrophobic	false
CAT	CD2	LEU- 263	4.27	0	Hydrophobic	false
NAN	N	HIS- 286	3.13	165.83	H-Bond (Protein Donor)	false
CAM	CB	SER- 290	4.38	0	Hydrophobic	false
CAK	CG	LYS- 340	4.27	0	Hydrophobic	false
OAQ	NZ	LYS- 340	3.26	123.54	H-Bond (Protein Donor)	false
CAM	CD2	LEU- 343	4.29	0	Hydrophobic	false
CAI	CD1	LEU- 343	3.56	0	Hydrophobic	false
CAA	CB	ALA- 353	3.86	0	Hydrophobic	false
CAS	CB	ALA- 353	4.08	0	Hydrophobic	false