scPDB - 4rhe entry

Protein Data Bank Entry:

PDB ID : 4rhe

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2014-10-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Flavin prenyltransferase UbiX
ID:	Q489U8_COLP3
AC:	Q489U8
Organism:	Colwellia psychrerythraea
Reign:	Bacteria
TaxID:	167879
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	64 %
D	10 %
E	26 %

Ligand binding site composition:

B-Factor:	27.195
Number of residues:	44
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.666	745.875

% Hydrophobic	% Polar
46.15	53.85
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	70.01 %
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
-30.8202	-30.671	4.65974

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
O2'	O	GLY- 15	2.68	156.64	H-Bond (Ligand Donor)	false
O1P	N	GLY- 15	2.93	150.5	H-Bond (Protein Donor)	false
O4	N	SER- 17	2.77	170.27	H-Bond (Protein Donor)	false
C6	CB	SER- 17	4.27	0	Hydrophobic	false
O1P	OG	SER- 41	2.7	162.68	H-Bond (Protein Donor)	false
C4'	CB	ALA- 43	4.02	0	Hydrophobic	false
C8M	CG2	ILE- 46	4.34	0	Hydrophobic	false
C7	CG2	VAL- 47	3.79	0	Hydrophobic	false
C8	CG2	VAL- 47	4.07	0	Hydrophobic	false
C3'	CH2	TRP- 86	3.79	0	Hydrophobic	false
C4'	CZ2	TRP- 86	3.79	0	Hydrophobic	false
C8M	CB	TRP- 86	3.23	0	Hydrophobic	false
C5'	CB	SER- 106	4.13	0	Hydrophobic	false
O2P	OG	SER- 106	2.69	147.22	H-Bond (Protein Donor)	false
O2	OG1	THR- 107	3.38	158.86	H-Bond (Protein Donor)	false
O2	N	THR- 107	2.92	167.92	H-Bond (Protein Donor)	false
O2P	OG1	THR- 109	2.53	152.97	H-Bond (Protein Donor)	false
O3'	O	SER- 118	3.24	165.61	H-Bond (Ligand Donor)	false
O4'	O	SER- 118	2.82	134.94	H-Bond (Ligand Donor)	false
C1'	CD	ARG- 124	4.21	0	Hydrophobic	false
N3	O	ARG- 141	2.8	147.9	H-Bond (Ligand Donor)	false
O4	NE	ARG- 141	3.04	140.47	H-Bond (Protein Donor)	false
O4	NH2	ARG- 141	2.85	148.32	H-Bond (Protein Donor)	false
C7M	CB	TYR- 171	3.93	0	Hydrophobic	false
C8M	CD2	TYR- 204	3.51	0	Hydrophobic	false
C7M	CG	TYR- 204	3.79	0	Hydrophobic	false
DuAr	DuAr	TYR- 204	3.62	0	Aromatic Face/Face	false