scPDB - 2gv8 entry

Protein Data Bank Entry:

PDB ID : 2gv8

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-05-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thiol-specific monooxygenase
ID:	FMO1_SCHPO
AC:	Q9HFE4
Organism:	Schizosaccharomyces pombe
Reign:	Eukaryota
TaxID:	284812
EC Number:	1.14.13

Chains:

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

Ligand binding site composition:

B-Factor:	20.945
Number of residues:	62
Including
Standard Amino Acids:	56
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.914	664.875

% Hydrophobic	% Polar
46.19	53.81
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	71.15 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
1.7457	5.5714	13.9301

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
C4'	CG	PRO- 16	3.66	0	Hydrophobic	false
C5'	CB	PRO- 16	3.88	0	Hydrophobic	false
O1P	N	SER- 17	2.82	157.46	H-Bond (Protein Donor)	false
O2P	OG	SER- 17	2.67	161.25	H-Bond (Protein Donor)	false
O3B	OE2	GLU- 38	2.89	154.88	H-Bond (Ligand Donor)	false
O3B	OE1	GLU- 38	2.58	124.98	H-Bond (Ligand Donor)	false
O2B	OE2	GLU- 38	3.06	167.92	H-Bond (Ligand Donor)	false
N3A	N	ARG- 39	3.06	147.81	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 39	3.97	150.08	Pi/Cation	false
C1B	CG	ARG- 39	4.23	0	Hydrophobic	false
O3B	NH1	ARG- 40	3.1	141.24	H-Bond (Protein Donor)	false
O2A	N	VAL- 46	2.98	161.47	H-Bond (Protein Donor)	false
C2'	CG2	VAL- 46	4.01	0	Hydrophobic	false
C4'	CG2	VAL- 46	4.33	0	Hydrophobic	false
O3'	NE1	TRP- 47	2.95	149.11	H-Bond (Protein Donor)	false
O4'	NE1	TRP- 47	3.46	124.31	H-Bond (Protein Donor)	false
C8M	CG	PRO- 83	3.39	0	Hydrophobic	false
C8	CD2	LEU- 84	4.21	0	Hydrophobic	false
C6	CD2	LEU- 84	3.63	0	Hydrophobic	false
C7M	CE2	TYR- 85	4.45	0	Hydrophobic	false
C6	CD1	LEU- 88	3.61	0	Hydrophobic	false
O4	N	ASN- 91	3.01	147.05	H-Bond (Protein Donor)	false
N3	OG1	THR- 92	2.98	154.74	H-Bond (Ligand Donor)	false
N6A	O	VAL- 138	3.16	166.98	H-Bond (Ligand Donor)	false
N1A	N	VAL- 138	2.95	163.12	H-Bond (Protein Donor)	false
C8M	CB	TYR- 176	3.91	0	Hydrophobic	false
C1'	CE2	TYR- 176	4.29	0	Hydrophobic	false
C1'	CG	PRO- 342	4.14	0	Hydrophobic	false
C3'	CB	PRO- 342	3.85	0	Hydrophobic	false
C5'	CB	PRO- 342	4.36	0	Hydrophobic	false
C4'	CE1	PHE- 343	4.01	0	Hydrophobic	false
N5	N7N	NDP- 501	2.9	168.05	H-Bond (Protein Donor)	false
C7M	C5N	NDP- 501	4.33	0	Hydrophobic	false
C9	C4D	NDP- 501	4.13	0	Hydrophobic	false
O1P	O	HOH- 503	2.56	179.95	H-Bond (Protein Donor)	false
O2P	O	HOH- 531	2.75	179.95	H-Bond (Protein Donor)	false