scPDB - 2ed4 entry

Protein Data Bank Entry:

PDB ID : 2ed4

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2007-02-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-hydroxyphenylacetate 3-monooxygenase reductase component
ID:	HPAC_THET8
AC:	Q5SJP7
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	1.5.1.36

Chains:

Chain Name:	Percentage of Residues within binding site
A	3 %
B	97 %

Ligand binding site composition:

B-Factor:	11.192
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.665	573.750

% Hydrophobic	% Polar
34.12	65.88
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	63.96 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
31.563	16.712	38.9486

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
N6A	O	GLU- 27	2.84	139.47	H-Bond (Ligand Donor)	false
O2A	NH1	ARG- 28	3.2	127.77	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 28	3.88	0	Ionic (Protein Cationic)	false
N7A	N	GLY- 29	3.09	151.79	H-Bond (Protein Donor)	false
C2'	CG	MET- 30	4.17	0	Hydrophobic	false
C4'	CG	MET- 30	3.65	0	Hydrophobic	false
O2'	O	THR- 31	3.05	164.42	H-Bond (Ligand Donor)	false
C7	CG2	THR- 31	3.94	0	Hydrophobic	false
C8	CG2	THR- 31	4.14	0	Hydrophobic	false
O4	N	THR- 33	3.13	126.89	H-Bond (Protein Donor)	false
N5	N	THR- 33	3.07	146.68	H-Bond (Protein Donor)	false
C6	CG2	THR- 33	3.54	0	Hydrophobic	false
O4	N	ALA- 34	2.91	157.31	H-Bond (Protein Donor)	false
N3	O	ALA- 48	3.05	170.4	H-Bond (Ligand Donor)	false
O2	N	SER- 50	2.79	153.62	H-Bond (Protein Donor)	false
O2P	N	LYS- 54	2.81	170.38	H-Bond (Protein Donor)	false
O1P	N	LEU- 55	3.13	138.14	H-Bond (Protein Donor)	false
O3B	O	HIS- 80	3.37	165.1	H-Bond (Ligand Donor)	false
N3A	NE2	HIS- 80	2.83	148.37	H-Bond (Protein Donor)	false
C1B	CD1	PHE- 81	4.14	0	Hydrophobic	false
C8M	CB	ALA- 82	3.69	0	Hydrophobic	false
C7M	CD1	TYR- 137	3.65	0	Hydrophobic	false
O1P	O	HOH- 515	2.69	179.96	H-Bond (Protein Donor)	false