scPDB - 3s1s entry

Protein Data Bank Entry:

PDB ID : 3s1s

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2011-05-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Restriction endonuclease BpuSI
ID:	G1K3S1_BACPU
AC:	G1K3S1
Organism:	Bacillus pumilus
Reign:	Bacteria
TaxID:	1408
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.837
Number of residues:	44
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	IOD

Cavity properties

Ligandability	Volume (Å3)
1.125	1022.625

% Hydrophobic	% Polar
50.17	49.83
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	71.04 %
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
74.97	86.1388	8.63269

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
C4'	CB	ALA- 329	3.95	0	Hydrophobic	false
C1'	CB	ALA- 329	3.72	0	Hydrophobic	false
CA	CB	SER- 332	4.48	0	Hydrophobic	false
OXT	OG	SER- 332	2.92	122.43	H-Bond (Protein Donor)	false
OXT	N	LEU- 335	3.46	152.56	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 355	2.71	174.56	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 355	3.39	131.28	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 355	2.66	160.5	H-Bond (Ligand Donor)	false
C3'	CE2	PHE- 360	4.35	0	Hydrophobic	false
N1	N	VAL- 389	3.47	164.88	H-Bond (Protein Donor)	false
SD	CB	ASN- 406	4.44	0	Hydrophobic	false
O3'	O	HOH- 1164	3.39	141.55	H-Bond (Protein Donor)	false