scPDB - 3eof entry

Protein Data Bank Entry:

PDB ID : 3eof

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2008-09-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative oxidase
ID:	Q5L9C9_BACFN
AC:	Q5L9C9
Organism:	Bacteroides fragilis
Reign:	Bacteria
TaxID:	272559
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	34 %
B	66 %

Ligand binding site composition:

B-Factor:	27.139
Number of residues:	40
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.793	995.625

% Hydrophobic	% Polar
43.39	56.61
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	64.55 %
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
12.6106	6.31223	23.4526

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
O3P	CZ	ARG- 8	3.69	0	Ionic (Protein Cationic)	false
O3P	NH1	ARG- 8	2.78	170.43	H-Bond (Protein Donor)	false
C1'	CG2	THR- 10	4.11	0	Hydrophobic	false
C3'	CG2	THR- 10	4.11	0	Hydrophobic	false
O2P	N	THR- 10	2.82	169.75	H-Bond (Protein Donor)	false
O2P	OG1	THR- 10	2.89	160.59	H-Bond (Protein Donor)	false
O3P	OG1	THR- 10	3.3	131.83	H-Bond (Protein Donor)	false
O2	NE	ARG- 12	2.83	160.56	H-Bond (Protein Donor)	false
O2	NH2	ARG- 12	3.23	135.84	H-Bond (Protein Donor)	false
O3'	N	THR- 36	3.08	150.38	H-Bond (Protein Donor)	false
C5'	CG2	THR- 36	4.07	0	Hydrophobic	false
C7	CB	MET- 37	4.23	0	Hydrophobic	false
N3	OE1	GLN- 64	2.84	149.89	H-Bond (Ligand Donor)	false
O4	NE2	GLN- 64	3.19	157.09	H-Bond (Protein Donor)	false
C7M	CE	MET- 107	4.18	0	Hydrophobic	false
C7	CB	TYR- 129	4.28	0	Hydrophobic	false
O4	N	GLY- 131	3.03	147.86	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 168	3.58	0	Hydrophobic	false
O1P	NH2	ARG- 170	2.68	132.58	H-Bond (Protein Donor)	false
O1P	NH1	ARG- 170	3.18	120.49	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 170	3.3	0	Ionic (Protein Cationic)	false