scPDB - 1gg5 entry

Protein Data Bank Entry:

PDB ID : 1gg5

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2000-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD(P)H dehydrogenase [quinone] 1
ID:	NQO1_HUMAN
AC:	P15559
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.6.5.2

Chains:

Chain Name:	Percentage of Residues within binding site
B	48 %
D	52 %

Ligand binding site composition:

B-Factor:	23.862
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)
1.280	722.250

% Hydrophobic	% Polar
52.80	47.20
According to VolSite

Ligand :

HET Code:	E09
Formula:	C15H19N2O4
Molecular weight:	291.322 g/mol
DrugBank ID:	DB02395
Buried Surface Area:	64.25 %
Polar Surface area:	83.97 Å2

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

Mass center Coordinates

X	Y	Z
55.1046	43.0287	43.8524

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
C31	CB	PRO- 68	3.48	0	Hydrophobic	false
C12	CE3	TRP- 105	3.85	0	Hydrophobic	false
C11	CE1	PHE- 106	3.51	0	Hydrophobic	false
C20	CE2	TYR- 128	3.98	0	Hydrophobic	false
O8	NE2	HIS- 161	3.21	124.03	H-Bond (Protein Donor)	false
C11	CE2	PHE- 178	4.15	0	Hydrophobic	false
C12	CD1	PHE- 178	4.44	0	Hydrophobic	false
C31	C9A	FAD- 604	3.74	0	Hydrophobic	false