scPDB - 1tg5 entry

Protein Data Bank Entry:

PDB ID : 1tg5

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2004-05-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-hydroxyphenylpyruvate dioxygenase
ID:	HPPD_ARATH
AC:	P93836
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	1.13.11.27

Chains:

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

Ligand binding site composition:

B-Factor:	24.280
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	FE2

Cavity properties

Ligandability	Volume (Å3)
1.585	995.625

% Hydrophobic	% Polar
64.75	35.25
According to VolSite

Ligand :

HET Code:	645
Formula:	C21H18Cl3N2O4S
Molecular weight:	500.803 g/mol
DrugBank ID:	-
Buried Surface Area:	64.74 %
Polar Surface area:	100.47 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
45.2302	37.8244	54.247

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
C13	CG1	VAL- 207	4.28	0	Hydrophobic	false
CL3	CB	SER- 242	4	0	Hydrophobic	false
CL3	CD2	LEU- 244	4.04	0	Hydrophobic	false
C20	CD1	LEU- 244	3.71	0	Hydrophobic	false
C13	CB	SER- 246	3.8	0	Hydrophobic	false
C15	CB	SER- 246	4.09	0	Hydrophobic	false
C14	CG2	VAL- 248	3.83	0	Hydrophobic	false
C15	CG2	VAL- 248	4.29	0	Hydrophobic	false
C13	CB	PRO- 259	3.85	0	Hydrophobic	false
C14	CG	PRO- 259	3.63	0	Hydrophobic	false
CL1	CE2	PHE- 360	3.62	0	Hydrophobic	false
C10	CE1	PHE- 360	3.39	0	Hydrophobic	false
C4	CZ	PHE- 360	3.31	0	Hydrophobic	false
CL1	CZ	PHE- 371	3.76	0	Hydrophobic	false
C14	CG	PHE- 398	3.44	0	Hydrophobic	false
C12	CB	PHE- 398	3.95	0	Hydrophobic	false
C15	CD	LYS- 400	4.14	0	Hydrophobic	false
CL2	CG	LYS- 400	3.39	0	Hydrophobic	false
CL3	CD1	PHE- 403	3.35	0	Hydrophobic	false
C18	CB	PHE- 403	4.25	0	Hydrophobic	false
C10	CD1	LEU- 406	3.73	0	Hydrophobic	false
O1	FE	FE2- 500	2.18	0	Metal Acceptor	false
O2	FE	FE2- 500	2.22	0	Metal Acceptor	false