scPDB - 4eo3 entry

Protein Data Bank Entry:

PDB ID : 4eo3

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2012-04-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bacterioferritin comigratory protein/NADH dehydrogenase
ID:	Q9WYL7_THEMA
AC:	Q9WYL7
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.795
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.012	546.750

% Hydrophobic	% Polar
34.57	65.43
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	70.6 %
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
-18.4377	3.37023	21.4353

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
O3P	CZ	ARG- 151	3.35	0	Ionic (Protein Cationic)	false
O3P	NH1	ARG- 151	2.96	143.47	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 151	2.87	148.94	H-Bond (Protein Donor)	false
O2P	NE	ARG- 152	2.83	159.03	H-Bond (Protein Donor)	false
O2P	CZ	ARG- 152	3.81	0	Ionic (Protein Cationic)	false
O2P	N	ALA- 153	2.7	174.45	H-Bond (Protein Donor)	false
C3'	CB	ALA- 153	3.56	0	Hydrophobic	false
N1	NH2	ARG- 155	3.09	161.4	H-Bond (Protein Donor)	false
O2	NE	ARG- 155	2.73	149.87	H-Bond (Protein Donor)	false
O2	NH2	ARG- 155	3.15	129.51	H-Bond (Protein Donor)	false
C8M	CB	PRO- 178	3.81	0	Hydrophobic	false
C9	CB	PRO- 178	4.4	0	Hydrophobic	false
C7	CB	CYS- 180	4.14	0	Hydrophobic	false
C4'	CB	ASN- 182	3.72	0	Hydrophobic	false
N3	OD1	ASN- 208	2.86	151.95	H-Bond (Ligand Donor)	false
O4	ND2	ASN- 208	3.11	170.89	H-Bond (Protein Donor)	false
O2	NE1	TRP- 210	3.38	129.01	H-Bond (Protein Donor)	false
C7M	CD1	TYR- 236	3.65	0	Hydrophobic	false
C7M	CE2	PHE- 239	4.1	0	Hydrophobic	false
C8M	CD1	LEU- 243	3.7	0	Hydrophobic	false
C8	CG	PRO- 261	4.08	0	Hydrophobic	false
O4	N	ALA- 263	3.43	146.4	H-Bond (Protein Donor)	false
N5	N	ALA- 263	2.96	137.28	H-Bond (Protein Donor)	false
C6	CB	ALA- 263	3.76	0	Hydrophobic	false
O4	N	GLY- 264	2.9	131.16	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 309	3.93	0	Ionic (Protein Cationic)	false
O1P	NH1	ARG- 309	2.85	137.33	H-Bond (Protein Donor)	false
O1P	NH2	ARG- 311	2.92	150.93	H-Bond (Protein Donor)	false
O1P	NH1	ARG- 311	3.16	138.78	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 311	3.47	0	Ionic (Protein Cationic)	false
O4'	O	HOH- 574	3.18	157.33	H-Bond (Ligand Donor)	false