scPDB - 1jq3 entry

Protein Data Bank Entry:

PDB ID : 1jq3

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2001-08-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polyamine aminopropyltransferase
ID:	SPEE_THEMA
AC:	Q9WZC2
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.441
Number of residues:	45
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.339	394.875

% Hydrophobic	% Polar
47.01	52.99
According to VolSite

Ligand :

HET Code:	AAT
Formula:	C18H31N7O3S
Molecular weight:	425.549 g/mol
DrugBank ID:	DB02844
Buried Surface Area:	85.26 %
Polar Surface area:	199.89 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
54.008	42.512	31.1612

Binding mode :

What is Poseview ?

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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
O2'	NE2	GLN- 46	2.79	167.77	H-Bond (Protein Donor)	false
SD	CE2	PHE- 60	3.99	0	Hydrophobic	false
C3'	CD1	LEU- 62	3.25	0	Hydrophobic	false
CB	CB	MET- 67	3.63	0	Hydrophobic	false
SD	CE	MET- 67	3.37	0	Hydrophobic	false
C5'	CE	MET- 67	3.64	0	Hydrophobic	false
C13	SD	MET- 67	3.23	0	Hydrophobic	false
CB	CG2	THR- 68	3.37	0	Hydrophobic	false
C12	CE2	TYR- 76	4.38	0	Hydrophobic	false
N	NE2	HIS- 77	2.63	153.94	H-Bond (Ligand Donor)	false
O4'	N	GLY- 99	3.02	123.94	H-Bond (Protein Donor)	false
N	OD1	ASP- 101	2.75	148.76	H-Bond (Ligand Donor)	false
N	OD1	ASP- 101	2.75	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 101	3.44	0	Ionic (Ligand Cationic)	false
O2'	OE2	GLU- 121	2.62	167.59	H-Bond (Ligand Donor)	false
N3	N	VAL- 122	3.32	148.05	H-Bond (Protein Donor)	false
C1'	CG1	VAL- 122	4.36	0	Hydrophobic	false
N1	N	GLY- 153	3.01	160.67	H-Bond (Protein Donor)	false
N	OD1	ASP- 170	2.96	164	H-Bond (Ligand Donor)	false
N	OD1	ASP- 170	2.96	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 170	3.22	0	Ionic (Ligand Cationic)	false
CG	CB	SER- 171	3.89	0	Hydrophobic	false
C5'	CB	SER- 171	4.06	0	Hydrophobic	false
C13	CB	SER- 171	3.82	0	Hydrophobic	false
N7	N	ASP- 173	3.16	139.18	H-Bond (Protein Donor)	false
C14	CZ	TYR- 239	3.48	0	Hydrophobic	false
C13	CZ	TYR- 239	3.35	0	Hydrophobic	false
N16	O	HOH- 803	3.02	131.8	H-Bond (Ligand Donor)	false