scPDB - 1v9a entry

Protein Data Bank Entry:

PDB ID : 1v9a

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2004-01-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q5SKH6_THET8
AC:	Q5SKH6
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	3 %
B	97 %

Ligand binding site composition:

B-Factor:	30.823
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.255	1316.250

% Hydrophobic	% Polar
46.67	53.33
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	66.99 %
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
-7.23785	65.1817	53.5382

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
N6	O	PRO- 11	2.8	136.4	H-Bond (Ligand Donor)	false
C3'	CD1	LEU- 36	4.07	0	Hydrophobic	false
C5'	CD1	LEU- 36	3.76	0	Hydrophobic	false
N	O	ASP- 86	2.81	141.66	H-Bond (Ligand Donor)	false
O	N	ASP- 86	3.06	175.65	H-Bond (Protein Donor)	false
N	O	VAL- 89	2.64	153.52	H-Bond (Ligand Donor)	false
SD	CB	PHE- 90	3.89	0	Hydrophobic	false
CB	CB	PHE- 90	4.14	0	Hydrophobic	false
O	OG1	THR- 114	2.59	166.41	H-Bond (Protein Donor)	false
OXT	OG1	THR- 114	3.42	134.29	H-Bond (Protein Donor)	false
OXT	N	SER- 115	2.82	163.06	H-Bond (Protein Donor)	false
OXT	OG	SER- 115	2.84	146.81	H-Bond (Protein Donor)	false
C1'	CB	SER- 115	4.4	0	Hydrophobic	false
CB	CD1	LEU- 159	4.11	0	Hydrophobic	false
C4'	CD1	LEU- 159	4.31	0	Hydrophobic	false
C1'	CD1	LEU- 159	3.99	0	Hydrophobic	false
SD	CE	MET- 160	3.69	0	Hydrophobic	false
C3'	CG	MET- 160	4.14	0	Hydrophobic	false
C4'	CG	MET- 160	3.8	0	Hydrophobic	false
O3'	N	MET- 160	3.46	121.43	H-Bond (Protein Donor)	false
O2'	N	MET- 160	2.97	171.07	H-Bond (Protein Donor)	false
N6	O	ALA- 189	3.11	150.58	H-Bond (Ligand Donor)	false
N1	N	ALA- 189	2.76	139.32	H-Bond (Protein Donor)	false
C3'	CB	PRO- 214	3.92	0	Hydrophobic	false