scPDB - 2aqj entry

Protein Data Bank Entry:

PDB ID : 2aqj

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2005-08-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Flavin-dependent tryptophan halogenase PrnA
ID:	PRNA_PSEFL
AC:	P95480
Organism:	Pseudomonas fluorescens
Reign:	Bacteria
TaxID:	294
EC Number:	1.14.19.9

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	28.448
Number of residues:	66
Including
Standard Amino Acids:	59
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.962	567.000

% Hydrophobic	% Polar
45.83	54.17
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	77.14 %
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
21.2028	2.384	27.0856

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
O3B	N	GLY- 13	2.84	149.37	H-Bond (Protein Donor)	false
C5'	CB	THR- 15	3.72	0	Hydrophobic	false
C5'	CB	ALA- 16	4.25	0	Hydrophobic	false
O1P	N	ALA- 16	2.95	155.78	H-Bond (Protein Donor)	false
N3A	N	SER- 39	3.18	131.3	H-Bond (Protein Donor)	false
C2B	CG2	ILE- 42	3.84	0	Hydrophobic	false
O2B	O	ILE- 42	2.69	172.6	H-Bond (Ligand Donor)	false
C3B	CG	ARG- 44	4.2	0	Hydrophobic	false
O1A	N	ILE- 45	2.53	167.61	H-Bond (Protein Donor)	false
C8M	CD1	ILE- 45	3.78	0	Hydrophobic	false
C9	CG2	ILE- 45	4.26	0	Hydrophobic	false
C6	CG2	VAL- 47	3.7	0	Hydrophobic	false
C2'	CG	GLU- 49	4.44	0	Hydrophobic	false
O2'	OE2	GLU- 49	3.16	144.05	H-Bond (Ligand Donor)	false
N3	O	ALA- 50	2.68	161.9	H-Bond (Ligand Donor)	false
O4	N	ALA- 50	3.36	164	H-Bond (Protein Donor)	false
N6A	O	VAL- 187	3.08	174.13	H-Bond (Ligand Donor)	false
N1A	N	VAL- 187	2.93	153.83	H-Bond (Protein Donor)	false
C8M	CE	MET- 220	3.91	0	Hydrophobic	false
C7M	CB	ALA- 245	4.02	0	Hydrophobic	false
C7M	CH2	TRP- 274	3.78	0	Hydrophobic	false
C7M	CD1	ILE- 317	3.77	0	Hydrophobic	false
C8M	CG2	ILE- 317	4.2	0	Hydrophobic	false
C3'	CG	LEU- 337	4.13	0	Hydrophobic	false
O2P	N	LEU- 337	2.76	167.71	H-Bond (Protein Donor)	false
C8M	CE1	PHE- 341	3.57	0	Hydrophobic	false
C6	CG	PRO- 344	3.7	0	Hydrophobic	false
O2	N	ILE- 350	2.79	155.54	H-Bond (Protein Donor)	false
C5'	CD1	ILE- 353	3.72	0	Hydrophobic	false
O2P	O	HOH- 702	2.72	179.95	H-Bond (Protein Donor)	false
O1P	O	HOH- 710	2.65	168.68	H-Bond (Protein Donor)	false
O3B	O	HOH- 956	2.89	146.24	H-Bond (Ligand Donor)	false