scPDB - 4qtn entry

Protein Data Bank Entry:

PDB ID : 4qtn

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2014-07-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nicotinamide riboside transporter PnuC
ID:	PNUC_NEIMU
AC:	D2ZZC1
Organism:	Neisseria mucosa
Reign:	Bacteria
TaxID:	488
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	99.999
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.313	307.125

% Hydrophobic	% Polar
61.54	38.46
According to VolSite

Ligand :

HET Code:	NNR
Formula:	C11H15N2O5
Molecular weight:	255.247 g/mol
DrugBank ID:	-
Buried Surface Area:	75.85 %
Polar Surface area:	116.89 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
68.9613	44.1018	56.5093

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
C2R	SG	CYS- 53	3.76	0	Hydrophobic	false
C3	CG1	VAL- 54	3.55	0	Hydrophobic	false
C5	CG1	VAL- 57	3.49	0	Hydrophobic	false
C5R	CG1	VAL- 72	4.31	0	Hydrophobic	false
C3R	CG1	VAL- 72	3.9	0	Hydrophobic	false
C4R	CE2	TYR- 95	3.57	0	Hydrophobic	false
O3R	OE1	GLN- 99	2.91	132.31	H-Bond (Ligand Donor)	false
DuAr	DuAr	TRP- 185	3.52	0	Aromatic Face/Face	false
O7	ND2	ASN- 189	3.06	173.35	H-Bond (Protein Donor)	false
N7	OD1	ASN- 189	2.99	173.11	H-Bond (Ligand Donor)	false
C5R	CE2	TYR- 217	4.33	0	Hydrophobic	false