scPDB - 3keq entry

Protein Data Bank Entry:

PDB ID : 3keq

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2009-10-26

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_STRA3
AC:	Q8E565
Organism:	Streptococcus agalactiae serotype III
Reign:	Bacteria
TaxID:	211110
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	81 %
B	19 %

Ligand binding site composition:

B-Factor:	43.339
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.186	388.125

% Hydrophobic	% Polar
55.65	44.35
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	63.29 %
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
25.5932	-17.522	-19.1157

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
O2A	N	ASN- 94	3.35	169.92	H-Bond (Protein Donor)	false
O2N	N	ILE- 95	2.98	165.66	H-Bond (Protein Donor)	false
C5D	CD1	ILE- 95	3.79	0	Hydrophobic	false
C3N	CD1	ILE- 95	3.3	0	Hydrophobic	false
C4N	CD2	LEU- 99	4.41	0	Hydrophobic	false
C4N	CB	TYR- 102	4.39	0	Hydrophobic	false
DuAr	DuAr	TYR- 102	3.93	0	Aromatic Face/Face	false
O3B	OD1	ASP- 117	2.54	151.24	H-Bond (Ligand Donor)	false
O3B	OD2	ASP- 117	3.5	120.86	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 117	2.64	173.4	H-Bond (Ligand Donor)	false
C5B	CG	PRO- 157	4.02	0	Hydrophobic	false
O3D	OG	SER- 158	3.1	151.71	H-Bond (Ligand Donor)	false
C4D	CB	PHE- 179	4.48	0	Hydrophobic	false
O3D	OG	SER- 180	2.95	162.51	H-Bond (Protein Donor)	false
C5N	CB	LEU- 197	3.92	0	Hydrophobic	false
C4N	CD1	LEU- 197	4.07	0	Hydrophobic	false