scPDB - 4qoh entry

Protein Data Bank Entry:

PDB ID : 4qoh

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2014-06-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.060	7.160	7.160	0.100	7.270	2

List of CHEMBLId :

CHEMBL165

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	41 %
B	59 %

Ligand binding site composition:

B-Factor:	25.683
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.944	698.625

% Hydrophobic	% Polar
47.83	52.17
According to VolSite

Ligand :

HET Code:	STL
Formula:	C14H12O3
Molecular weight:	228.243 g/mol
DrugBank ID:	DB02709
Buried Surface Area:	69.68 %
Polar Surface area:	60.69 Å2

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

Mass center Coordinates

X	Y	Z
23.4017	14.6328	13.5731

Binding mode :

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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
C10	CZ2	TRP- 105	3.44	0	Hydrophobic	false
C9	CZ	PHE- 126	3.43	0	Hydrophobic	false
O2	ND2	ASN- 161	3.05	155.66	H-Bond (Protein Donor)	false
O3	O	GLY- 174	2.78	175.29	H-Bond (Ligand Donor)	false
C1	CB	PHE- 178	4.5	0	Hydrophobic	false
DuAr	DuAr	PHE- 178	3.8	0	Aromatic Face/Face	false
C11	C7M	FAD- 301	3.36	0	Hydrophobic	false
C12	C8M	FAD- 301	3.59	0	Hydrophobic	false
O1	O	HOH- 438	2.53	162.99	H-Bond (Protein Donor)	false