scPDB - 3vv0 entry

Protein Data Bank Entry:

PDB ID : 3vv0

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-07-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histone-lysine N-methyltransferase SETD7
ID:	SETD7_HUMAN
AC:	Q8WTS6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.1.43

Chains:

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

Ligand binding site composition:

B-Factor:	50.249
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.281	567.000

% Hydrophobic	% Polar
25.60	74.40
According to VolSite

Ligand :

HET Code:	KH3
Formula:	C22H39N8O5
Molecular weight:	495.596 g/mol
DrugBank ID:	-
Buried Surface Area:	65.14 %
Polar Surface area:	206.92 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
-38.4095	-0.069	-20.7701

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
N	O	ALA- 226	2.77	142.71	H-Bond (Ligand Donor)	false
C1'	CB	ALA- 226	4.5	0	Hydrophobic	false
O	N	GLU- 228	2.79	140.74	H-Bond (Protein Donor)	false
C14	CE1	TYR- 245	3.86	0	Hydrophobic	false
N12	OD1	ASN- 265	3.39	136.43	H-Bond (Ligand Donor)	false
C15	CB	LEU- 267	4.32	0	Hydrophobic	false
C18	CD1	LEU- 267	3.56	0	Hydrophobic	false
O	NZ	LYS- 294	3.65	0	Ionic (Protein Cationic)	false
OXT	NZ	LYS- 294	2.86	0	Ionic (Protein Cationic)	false
CB	CD	LYS- 294	4.34	0	Hydrophobic	false
OXT	NZ	LYS- 294	2.86	150.56	H-Bond (Protein Donor)	false
N	OD1	ASN- 296	2.86	161.61	H-Bond (Ligand Donor)	false
N7	N	HIS- 297	3.02	171.89	H-Bond (Protein Donor)	false
N6	O	HIS- 297	3.01	136.45	H-Bond (Ligand Donor)	false
C14	CZ	TYR- 305	4.24	0	Hydrophobic	false
C16	CE2	TYR- 305	4.07	0	Hydrophobic	false
C18	CE2	TYR- 305	3.84	0	Hydrophobic	false
C16	CG	TYR- 335	3.53	0	Hydrophobic	false
C17	CB	TYR- 335	3.76	0	Hydrophobic	false
C17	CE2	TYR- 337	4.09	0	Hydrophobic	false
C2'	CE2	TRP- 352	3.96	0	Hydrophobic	false
C3'	CZ2	TRP- 352	3.93	0	Hydrophobic	false
N6	OE1	GLU- 356	2.87	130.18	H-Bond (Ligand Donor)	false
N6	OE2	GLU- 356	3.25	169.38	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 356	2.82	133.13	H-Bond (Ligand Donor)	false
OXT	O	HOH- 606	2.86	179.95	H-Bond (Protein Donor)	false