scPDB - 4m37 entry

Protein Data Bank Entry:

PDB ID : 4m37

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2013-08-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protein arginine N-methyltransferase 7
ID:	ANM7_TRYB2
AC:	Q582G4
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	185431
EC Number:	2.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	18.413
Number of residues:	34
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.394	513.000

% Hydrophobic	% Polar
39.47	60.53
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	67.74 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-6.8855	-4.59008	18.7148

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
SD	SD	MET- 75	3.71	0	Hydrophobic	false
CG	SD	MET- 75	4.11	0	Hydrophobic	false
O	CZ	ARG- 81	3.08	0	Ionic (Protein Cationic)	false
OXT	CZ	ARG- 81	3.52	0	Ionic (Protein Cationic)	false
OXT	NH2	ARG- 81	3.01	151.08	H-Bond (Protein Donor)	false
OXT	NH1	ARG- 81	3.17	141.74	H-Bond (Protein Donor)	false
N	OE2	GLU- 101	2.66	0	Ionic (Ligand Cationic)	false
N	OE1	GLU- 101	3.9	0	Ionic (Ligand Cationic)	false
N	O	GLY- 103	2.94	155.92	H-Bond (Ligand Donor)	false
N	O	ALA- 104	3.08	126.09	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 125	3.39	127.5	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 125	2.7	171.87	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 125	2.6	152.27	H-Bond (Ligand Donor)	false
N3	N	GLY- 126	3.15	146.41	H-Bond (Protein Donor)	false
C3'	CD1	LEU- 130	4.44	0	Hydrophobic	false
N6	OG	SER- 154	2.93	142.58	H-Bond (Ligand Donor)	false
N1	N	SER- 154	2.97	147.18	H-Bond (Protein Donor)	false
C5'	CG2	ILE- 173	4.04	0	Hydrophobic	false
N	O	HOH- 530	3.45	126.31	H-Bond (Ligand Donor)	false
OXT	O	HOH- 639	2.72	158.3	H-Bond (Protein Donor)	false