scPDB - 2y1w entry

Protein Data Bank Entry:

PDB ID : 2y1w

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2010-12-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone-arginine methyltransferase CARM1
ID:	CARM1_HUMAN
AC:	Q86X55
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.047
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.241	587.250

% Hydrophobic	% Polar
32.76	67.24
According to VolSite

Ligand :

HET Code:	849
Formula:	C23H29FN3O
Molecular weight:	382.494 g/mol
DrugBank ID:	-
Buried Surface Area:	67.72 %
Polar Surface area:	44.87 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
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
28.3943	-23.3636	-21.9282

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
C24	CB	GLN- 149	3.71	0	Hydrophobic	false
F28	CE1	TYR- 150	3.59	0	Hydrophobic	false
C24	CB	TYR- 150	3.89	0	Hydrophobic	false
C12	CZ	PHE- 153	4.42	0	Hydrophobic	false
F28	CD2	PHE- 153	3.39	0	Hydrophobic	false
F28	CE2	TYR- 154	3.31	0	Hydrophobic	false
N19	OE2	GLU- 258	2.95	130.52	H-Bond (Ligand Donor)	false
N19	OE2	GLU- 258	2.95	0	Ionic (Ligand Cationic)	false
N19	OE1	GLU- 258	3.82	0	Ionic (Ligand Cationic)	false
N19	O	MET- 260	2.97	126.96	H-Bond (Ligand Donor)	false
C11	CZ	TYR- 262	4.38	0	Hydrophobic	false
C16	CE1	TYR- 262	3.75	0	Hydrophobic	false
C3	CE2	TYR- 262	3.26	0	Hydrophobic	false
F28	CG	GLU- 267	4.44	0	Hydrophobic	false
C5	CG	GLU- 267	4.19	0	Hydrophobic	false
N14	NE2	HIS- 415	2.86	164.2	H-Bond (Ligand Donor)	false
C22	CB	GLN- 447	4.44	0	Hydrophobic	false
C27	CB	GLN- 447	3.99	0	Hydrophobic	false
C27	CB	SER- 448	3.76	0	Hydrophobic	false
C27	CB	LYS- 471	4.34	0	Hydrophobic	false