scPDB - 2dt5 entry

Protein Data Bank Entry:

PDB ID : 2dt5

Resolution :2.160 Å

Experimental Method : X-ray

Deposition Date : 2006-07-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Redox-sensing transcriptional repressor Rex
ID:	REX_THET8
AC:	Q5SHS3
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	77 %
B	23 %

Ligand binding site composition:

B-Factor:	27.098
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.846	617.625

% Hydrophobic	% Polar
46.99	53.01
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	67.94 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
32.56	29.9788	27.0233

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
O1A	N	ARG- 90	3.15	175.7	H-Bond (Protein Donor)	false
O1A	NE	ARG- 90	3.01	140.36	H-Bond (Protein Donor)	false
O1N	NH2	ARG- 90	2.93	133.3	H-Bond (Protein Donor)	false
O1N	NE	ARG- 90	3.41	124.3	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 90	3.8	0	Ionic (Protein Cationic)	false
O1N	CZ	ARG- 90	3.54	0	Ionic (Protein Cationic)	false
O2N	N	LEU- 91	2.73	173.06	H-Bond (Protein Donor)	false
C5D	CB	LEU- 91	4.29	0	Hydrophobic	false
C4D	CD2	LEU- 91	4.39	0	Hydrophobic	false
C1D	CD2	LEU- 91	4.25	0	Hydrophobic	false
C5N	CD2	LEU- 91	3.8	0	Hydrophobic	false
C5N	CB	ALA- 94	4.2	0	Hydrophobic	false
C4N	CD2	LEU- 95	3.64	0	Hydrophobic	false
C1D	CD1	TYR- 98	4.36	0	Hydrophobic	false
C6N	CD1	TYR- 98	3.77	0	Hydrophobic	false
O3B	OD2	ASP- 112	2.83	166.46	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 112	2.61	165.22	H-Bond (Ligand Donor)	false
N3A	N	VAL- 113	3.43	122.22	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 117	2.66	136.68	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 117	3.34	144.38	H-Bond (Protein Donor)	false
C5D	CB	THR- 147	4.42	0	Hydrophobic	false
C1B	CG1	VAL- 148	4.44	0	Hydrophobic	false
O3D	O	VAL- 148	2.76	170.99	H-Bond (Ligand Donor)	false
C5B	CG	PRO- 149	3.98	0	Hydrophobic	false
N7N	O	PHE- 171	3.08	169	H-Bond (Ligand Donor)	false
N7N	O	VAL- 187	2.83	147.82	H-Bond (Ligand Donor)	false
C4N	CE2	PHE- 189	3.91	0	Hydrophobic	false
C4N	CZ	PHE- 189	4.45	0	Hydrophobic	false
O2N	O	HOH- 614	2.67	179.99	H-Bond (Protein Donor)	false