scPDB - 3esz entry

Protein Data Bank Entry:

PDB ID : 3esz

Resolution :1.940 Å

Experimental Method : X-ray

Deposition Date : 2008-10-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Flavodoxin
ID:	FLAV_NOSSO
AC:	P0A3E0
Organism:	Nostoc sp.
Reign:	Bacteria
TaxID:	1168
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	89 %
B	11 %

Ligand binding site composition:

B-Factor:	15.539
Number of residues:	40
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.378	374.625

% Hydrophobic	% Polar
43.24	56.76
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	83.17 %
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
14.8452	0.796903	22.3452

Binding mode :

What is Poseview ?

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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	OG1	THR- 10	2.57	165.29	H-Bond (Protein Donor)	false
O2P	N	GLN- 11	2.77	154.07	H-Bond (Protein Donor)	false
O1P	OG1	THR- 12	2.57	158.15	H-Bond (Protein Donor)	false
O1P	N	THR- 12	3.12	124.61	H-Bond (Protein Donor)	false
O2P	N	THR- 12	3.01	165.14	H-Bond (Protein Donor)	false
O1P	N	LYS- 14	2.83	160.81	H-Bond (Protein Donor)	false
C5'	CD	LYS- 14	4.11	0	Hydrophobic	false
O3P	OG1	THR- 15	2.85	145.21	H-Bond (Protein Donor)	false
O3P	N	THR- 15	2.92	159.67	H-Bond (Protein Donor)	false
C5'	CB	PRO- 55	3.89	0	Hydrophobic	false
O2'	O	THR- 56	2.69	158.35	H-Bond (Ligand Donor)	false
C7M	CZ3	TRP- 57	4.5	0	Hydrophobic	false
C2'	CZ2	TRP- 57	4.45	0	Hydrophobic	false
C5'	CZ2	TRP- 57	3.61	0	Hydrophobic	false
C8	CZ3	TRP- 57	3.23	0	Hydrophobic	false
O2P	NE1	TRP- 57	2.97	139.08	H-Bond (Protein Donor)	false
C6	CB	ASN- 58	3.78	0	Hydrophobic	false
C6	CG2	ILE- 59	4.32	0	Hydrophobic	false
O4	N	GLY- 60	3.13	163	H-Bond (Protein Donor)	false
C4'	CB	THR- 88	3.86	0	Hydrophobic	false
O4'	OG1	THR- 88	2.9	149.49	H-Bond (Ligand Donor)	false
N1	N	ASP- 90	3.18	148.01	H-Bond (Protein Donor)	false
O2	N	ASP- 90	3.44	147.93	H-Bond (Protein Donor)	false
C1'	CB	ASP- 90	3.42	0	Hydrophobic	false
C7M	CZ	TYR- 94	3.98	0	Hydrophobic	false
N3	O	ASN- 97	2.86	171.14	H-Bond (Ligand Donor)	false
O2	N	GLN- 99	3.1	166.71	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 146	2.57	167.91	H-Bond (Ligand Donor)	false
C7M	CG	GLN- 162	3.89	0	Hydrophobic	false
C8M	CB	SER- 165	3.98	0	Hydrophobic	false
C7M	CG	GLU- 166	3.85	0	Hydrophobic	false
O4'	O	HOH- 173	2.7	179.99	H-Bond (Protein Donor)	false
O3'	O	HOH- 227	2.98	163.83	H-Bond (Protein Donor)	false