scPDB - 3nhu entry

Protein Data Bank Entry:

PDB ID : 3nhu

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-06-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ribosyldihydronicotinamide dehydrogenase [quinone]
ID:	NQO2_HUMAN
AC:	P16083
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	44 %
B	56 %

Ligand binding site composition:

B-Factor:	21.481
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.117	428.625

% Hydrophobic	% Polar
64.57	35.43
According to VolSite

Ligand :

HET Code:	M42
Formula:	C11H9NO3
Molecular weight:	203.194 g/mol
DrugBank ID:	-
Buried Surface Area:	73.7 %
Polar Surface area:	47.56 Å2

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

Mass center Coordinates

X	Y	Z
22.7768	-16.7001	-14.4873

Binding mode :

What is Poseview ?

2D View
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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
C14	CZ3	TRP- 105	4.09	0	Hydrophobic	false
C14	CE1	PHE- 106	3.64	0	Hydrophobic	false
C12	CE2	PHE- 126	4.29	0	Hydrophobic	false
C4	CD1	ILE- 128	4.14	0	Hydrophobic	false
C12	CG1	ILE- 128	4	0	Hydrophobic	false
O15	ND2	ASN- 161	2.74	162.28	H-Bond (Protein Donor)	false
C14	CD1	PHE- 178	3.44	0	Hydrophobic	false
C12	C1'	FAD- 231	3.66	0	Hydrophobic	false
C4	C1'	FAD- 231	4.08	0	Hydrophobic	false