scPDB - 2jev entry

Protein Data Bank Entry:

PDB ID : 2jev

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-01-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Diamine acetyltransferase 1
ID:	SAT1_HUMAN
AC:	P21673
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	15 %
B	85 %

Ligand binding site composition:

B-Factor:	44.188
Number of residues:	48
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.206	2500.875

% Hydrophobic	% Polar
37.79	62.21
According to VolSite

Ligand :

HET Code:	NHQ
Formula:	C33H61N11O17P3S
Molecular weight:	1008.887 g/mol
DrugBank ID:	-
Buried Surface Area:	52.23 %
Polar Surface area:	502.57 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	9
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	3
Rule of Five Violation:	3
Rotatable Bonds:	33

Mass center Coordinates

X	Y	Z
19.5141	0.103369	-17.2639

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
C6	CE1	TYR- 27	3.93	0	Hydrophobic	false
C8M	CB	GLU- 32	3.87	0	Hydrophobic	false
N52	OD1	ASP- 82	3.64	0	Ionic (Ligand Cationic)	false
C8M	CE2	TRP- 84	3.97	0	Hydrophobic	false
S1	CE2	PHE- 94	3.53	0	Hydrophobic	false
C13	CE1	PHE- 94	4.13	0	Hydrophobic	false
C6	CD1	PHE- 95	4.13	0	Hydrophobic	false
O9	N	VAL- 96	2.74	160.82	H-Bond (Protein Donor)	false
C13	CG2	VAL- 96	4.34	0	Hydrophobic	false
C10	CB	VAL- 96	4.27	0	Hydrophobic	false
C10	CG	ARG- 101	3.5	0	Hydrophobic	false
O5A	N	GLY- 102	2.91	149.01	H-Bond (Protein Donor)	false
O1A	N	GLY- 104	2.75	152.51	H-Bond (Protein Donor)	false
O4A	N	GLY- 106	2.75	160.05	H-Bond (Protein Donor)	false
O2A	N	SER- 107	2.9	166.03	H-Bond (Protein Donor)	false
O2A	OG	SER- 107	2.88	156.41	H-Bond (Protein Donor)	false
C4M	CB	LEU- 128	4.3	0	Hydrophobic	false
N6A	OG	SER- 136	3.44	130.63	H-Bond (Ligand Donor)	false
N1A	OG	SER- 136	2.78	159.38	H-Bond (Protein Donor)	false
C1X	CE2	PHE- 139	4.19	0	Hydrophobic	false
S1	CZ	TYR- 140	4.33	0	Hydrophobic	false
CCM	CZ2	TRP- 154	3.46	0	Hydrophobic	false
C4M	CZ3	TRP- 154	3.86	0	Hydrophobic	false
O4A	O	HOH- 2039	2.58	161.95	H-Bond (Protein Donor)	false