scPDB - 3hf8 entry

Protein Data Bank Entry:

PDB ID : 3hf8

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2009-05-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tryptophan 5-hydroxylase 1
ID:	TPH1_HUMAN
AC:	P17752
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.16.4

Chains:

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

Ligand binding site composition:

B-Factor:	28.318
Number of residues:	42
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
1.072	597.375

% Hydrophobic	% Polar
57.06	42.94
According to VolSite

Ligand :

HET Code:	ML0
Formula:	C27H22F4N4O3
Molecular weight:	526.482 g/mol
DrugBank ID:	-
Buried Surface Area:	57.83 %
Polar Surface area:	128.79 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
6.71982	1.918	20.7019

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
C9	CB	TYR- 235	4.42	0	Hydrophobic	false
C2	CB	TYR- 235	3.45	0	Hydrophobic	false
F7	CB	SER- 237	3.89	0	Hydrophobic	false
C4	CG	PRO- 238	4.43	0	Hydrophobic	false
C13	CG	PRO- 238	3.72	0	Hydrophobic	false
O38	CZ	ARG- 257	3.57	0	Ionic (Protein Cationic)	false
O37	CZ	ARG- 257	3.32	0	Ionic (Protein Cationic)	false
O37	NH1	ARG- 257	2.91	140.29	H-Bond (Protein Donor)	false
O37	NH2	ARG- 257	2.91	140.62	H-Bond (Protein Donor)	false
O38	N	THR- 265	2.88	153	H-Bond (Protein Donor)	false
N35	O	THR- 265	2.93	156.1	H-Bond (Ligand Donor)	false
C33	CG2	THR- 265	3.91	0	Hydrophobic	false
C28	CG	PRO- 268	3.61	0	Hydrophobic	false
C33	CB	HIS- 272	4.43	0	Hydrophobic	false
F19	CE1	PHE- 313	3.38	0	Hydrophobic	false
N26	OE1	GLU- 317	3.21	164.5	H-Bond (Ligand Donor)	false
O37	OG	SER- 336	2.61	172.96	H-Bond (Protein Donor)	false
F19	CB	CYS- 364	3.24	0	Hydrophobic	false
C21	CG2	ILE- 366	4.06	0	Hydrophobic	false
F18	CG2	ILE- 366	3.44	0	Hydrophobic	false
N35	O	HOH- 414	2.77	148.07	H-Bond (Ligand Donor)	false