scPDB - 2ql6 entry

Protein Data Bank Entry:

PDB ID : 2ql6

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2007-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nicotinamide riboside kinase 1
ID:	NRK1_HUMAN
AC:	Q9NWW6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	4 %
F	96 %

Ligand binding site composition:

B-Factor:	21.254
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	ADP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.506	1896.750

% Hydrophobic	% Polar
38.26	61.74
According to VolSite

Ligand :

HET Code:	TIZ
Formula:	C9H12N2O5S
Molecular weight:	260.267 g/mol
DrugBank ID:	-
Buried Surface Area:	63.95 %
Polar Surface area:	154.14 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
14.8055	-29.1232	53.0111

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
O5'	OD1	ASP- 36	2.77	163.96	H-Bond (Ligand Donor)	false
C5'	CZ	PHE- 39	4.41	0	Hydrophobic	false
C2'	CB	TYR- 55	4.14	0	Hydrophobic	false
O2'	OD1	ASP- 56	3.03	144.51	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 56	3.25	129.81	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 56	2.87	161.39	H-Bond (Ligand Donor)	false
C3'	CE1	PHE- 100	4.17	0	Hydrophobic	false
C5'	CG	PHE- 100	3.54	0	Hydrophobic	false
O2'	NH1	ARG- 129	2.93	129.17	H-Bond (Protein Donor)	false
C1'	CD2	TYR- 134	3.77	0	Hydrophobic	false
S1J	CB	TYR- 134	3.9	0	Hydrophobic	false