scPDB - 1usc entry

Protein Data Bank Entry:

PDB ID : 1usc

Resolution :1.240 Å

Experimental Method : X-ray

Deposition Date : 2003-11-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Monooxygenase
ID:	P83818_THETH
AC:	P83818
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	11.628
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.298	685.125

% Hydrophobic	% Polar
33.50	66.50
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	78.45 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
52.9524	-3.32665	11.8898

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
C7M	CB	PRO- 21	4.15	0	Hydrophobic	false
O3P	ND2	ASN- 33	2.84	165.19	H-Bond (Protein Donor)	false
C2'	SG	CYS- 35	4.21	0	Hydrophobic	false
C5'	CB	CYS- 35	4.01	0	Hydrophobic	false
C6	CB	PRO- 36	4.08	0	Hydrophobic	false
C7M	CB	PRO- 36	4.23	0	Hydrophobic	false
C8	CG	PRO- 36	3.46	0	Hydrophobic	false
O2'	O	PRO- 36	3.06	156.21	H-Bond (Ligand Donor)	false
N5	N	VAL- 38	2.85	163.9	H-Bond (Protein Donor)	false
C6	CB	VAL- 38	3.85	0	Hydrophobic	false
O4	N	TRP- 39	2.9	160.29	H-Bond (Protein Donor)	false
N3	O	SER- 53	2.8	160.04	H-Bond (Ligand Donor)	false
O2	N	SER- 55	2.88	164.24	H-Bond (Protein Donor)	false
N1	NE	ARG- 58	3.12	137.68	H-Bond (Protein Donor)	false
N1	NH2	ARG- 58	3.32	130.27	H-Bond (Protein Donor)	false
O2	NE	ARG- 58	3	155.19	H-Bond (Protein Donor)	false
C5'	CD	ARG- 58	3.89	0	Hydrophobic	false
C2'	CD	ARG- 58	4.22	0	Hydrophobic	false
O2P	N	PHE- 59	2.9	162.57	H-Bond (Protein Donor)	false
O1P	OG1	THR- 60	2.61	156.14	H-Bond (Protein Donor)	false
O1P	N	THR- 60	2.87	150.83	H-Bond (Protein Donor)	false
O4'	O	HIS- 89	2.72	147.39	H-Bond (Ligand Donor)	false
O2P	OG	SER- 90	2.78	150.81	H-Bond (Protein Donor)	false
O3P	N	GLY- 91	2.8	153.13	H-Bond (Protein Donor)	false
O5'	NZ	LYS- 96	2.99	136.63	H-Bond (Protein Donor)	false
O3P	NZ	LYS- 96	3.06	150.4	H-Bond (Protein Donor)	false
O3P	NZ	LYS- 96	3.06	0	Ionic (Protein Cationic)	false
C7M	CD2	TYR- 162	3.39	0	Hydrophobic	false
C8M	CZ	TYR- 162	4.42	0	Hydrophobic	false
C7M	CE2	TYR- 168	3.75	0	Hydrophobic	false
C8M	CZ	TYR- 168	4.5	0	Hydrophobic	false