scPDB - 4l82 entry

Protein Data Bank Entry:

PDB ID : 4l82

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-06-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q4UKE8_RICFE
AC:	Q4UKE8
Organism:	Rickettsia felis
Reign:	Bacteria
TaxID:	315456
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	8 %
B	92 %

Ligand binding site composition:

B-Factor:	24.334
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.004	783.000

% Hydrophobic	% Polar
40.09	59.91
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	57.56 %
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
-6.19137	-11.4639	16.4743

Binding mode :

What is Poseview ?

2D View
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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
C7M	CG1	VAL- 21	4.13	0	Hydrophobic	false
C7	CG2	THR- 36	3.72	0	Hydrophobic	false
C8	CG2	THR- 36	3.9	0	Hydrophobic	false
O4	N	SER- 38	3.34	133.41	H-Bond (Protein Donor)	false
N5	N	SER- 38	2.99	147.26	H-Bond (Protein Donor)	false
C6	CB	SER- 38	3.62	0	Hydrophobic	false
O4	N	SER- 39	3.09	152.37	H-Bond (Protein Donor)	false
O4	OG	SER- 39	3.06	136.8	H-Bond (Protein Donor)	false
N3	O	CYS- 53	2.75	155.32	H-Bond (Ligand Donor)	false
O2	N	ASN- 55	2.95	147.73	H-Bond (Protein Donor)	false
C8M	CB	ALA- 87	3.88	0	Hydrophobic	false
C7M	CG	TYR- 151	3.54	0	Hydrophobic	false
C7M	CE1	TYR- 156	4.19	0	Hydrophobic	false
C8M	CZ	TYR- 156	4.4	0	Hydrophobic	false