scPDB - 1g0n entry

Protein Data Bank Entry:

PDB ID : 1g0n

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2000-10-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tetrahydroxynaphthalene reductase
ID:	T4HR_MAGO7
AC:	Q12634
Organism:	Magnaporthe oryzae
Reign:	Eukaryota
TaxID:	242507
EC Number:	1.1.1.252

Chains:

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

Ligand binding site composition:

B-Factor:	22.574
Number of residues:	51
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.236	874.125

% Hydrophobic	% Polar
52.51	47.49
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	77.14 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
100.006	35.7817	13.4502

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
O1X	NE	ARG- 39	2.97	155	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 39	3.36	137.31	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 39	3.61	0	Ionic (Protein Cationic)	false
O1N	N	ILE- 41	2.71	149.46	H-Bond (Protein Donor)	false
C5D	CB	ILE- 41	3.97	0	Hydrophobic	false
C3N	CD1	ILE- 41	3.94	0	Hydrophobic	false
O3X	N	ALA- 61	2.87	157.2	H-Bond (Protein Donor)	false
O2X	ND2	ASN- 62	2.92	158.88	H-Bond (Protein Donor)	false
O3X	N	ASN- 62	2.75	168.79	H-Bond (Protein Donor)	false
O1X	OG	SER- 63	2.61	164.46	H-Bond (Protein Donor)	false
O3X	N	SER- 63	3.38	146.16	H-Bond (Protein Donor)	false
N6A	OD1	ASN- 87	2.65	155.29	H-Bond (Ligand Donor)	false
N1A	N	VAL- 88	3.19	169.97	H-Bond (Protein Donor)	false
O3D	O	ASN- 114	2.61	152.3	H-Bond (Ligand Donor)	false
C1B	CB	SER- 115	4.11	0	Hydrophobic	false
N3A	OG	SER- 115	2.71	166.56	H-Bond (Protein Donor)	false
O4B	N	GLY- 116	3.44	168.36	H-Bond (Protein Donor)	false
C4D	CG	MET- 162	3.68	0	Hydrophobic	false
C5N	CB	SER- 164	3.85	0	Hydrophobic	false
O2D	OH	TYR- 178	2.88	166.86	H-Bond (Protein Donor)	false
O3D	NZ	LYS- 182	3.05	140.39	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 182	3	140.09	H-Bond (Protein Donor)	false
C5N	CB	PRO- 208	3.66	0	Hydrophobic	false
O7N	N	ILE- 211	3.04	157.37	H-Bond (Protein Donor)	false
N7N	O	ILE- 211	3.23	136.86	H-Bond (Ligand Donor)	false
N7N	OG1	THR- 213	3.13	122.43	H-Bond (Ligand Donor)	false
C3N	SD	MET- 215	4.3	0	Hydrophobic	false
C2D	CE	MET- 215	3.67	0	Hydrophobic	false
O2A	O	HOH- 423	2.62	179.98	H-Bond (Protein Donor)	false
O1N	O	HOH- 452	2.63	178.19	H-Bond (Protein Donor)	false