scPDB - 2cww entry

Protein Data Bank Entry:

PDB ID : 2cww

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2005-06-27

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:	Q5SIT4_THET8
AC:	Q5SIT4
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	77.561
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.150	388.125

% Hydrophobic	% Polar
48.70	51.30
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	59.27 %
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
73.2908	33.9407	22.9948

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
SD	CE1	TYR- 195	3.34	0	Hydrophobic	false
CB	CD1	TYR- 195	3.74	0	Hydrophobic	false
O	NH1	ARG- 202	2.62	147.85	H-Bond (Protein Donor)	false
O	CZ	ARG- 202	3.72	0	Ionic (Protein Cationic)	false
N	O	PHE- 217	3.36	169.11	H-Bond (Ligand Donor)	false
C1'	CD2	PHE- 217	4.3	0	Hydrophobic	false
C4'	CB	PHE- 217	4.17	0	Hydrophobic	false
SD	CB	TYR- 219	4.15	0	Hydrophobic	false
C3'	CB	TYR- 219	4.26	0	Hydrophobic	false
CG	CB	TYR- 219	3.71	0	Hydrophobic	false
O3'	OD1	ASP- 238	2.77	173.05	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 238	3.43	141.92	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 238	3.22	153.88	H-Bond (Ligand Donor)	false
N1	ND2	ASN- 265	3.31	142.84	H-Bond (Protein Donor)	false
N	OD2	ASP- 286	3.18	138.48	H-Bond (Ligand Donor)	false
N	OD2	ASP- 286	3.18	0	Ionic (Ligand Cationic)	false
N	O	HOH- 502	3.19	163.35	H-Bond (Ligand Donor)	false