scPDB - 3hf6 entry

Protein Data Bank Entry:

PDB ID : 3hf6

Resolution :1.800 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:	16.714
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
1.009	756.000

% Hydrophobic	% Polar
53.13	46.88
According to VolSite

Ligand :

HET Code:	LX0
Formula:	C24H24N6O2
Molecular weight:	428.486 g/mol
DrugBank ID:	-
Buried Surface Area:	57.59 %
Polar Surface area:	144.49 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
8.35309	2.91906	19.7104

Binding mode :

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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
C22	CE2	TYR- 235	4.17	0	Hydrophobic	false
C32	CB	TYR- 235	4.1	0	Hydrophobic	false
O3	NH2	ARG- 257	3.42	124.96	H-Bond (Protein Donor)	false
O2	NH1	ARG- 257	2.79	152.84	H-Bond (Protein Donor)	false
O2	NH2	ARG- 257	3.44	127.17	H-Bond (Protein Donor)	false
O2	CZ	ARG- 257	3.53	0	Ionic (Protein Cationic)	false
O3	N	THR- 265	2.82	169.96	H-Bond (Protein Donor)	false
N5	O	THR- 265	2.86	153.32	H-Bond (Ligand Donor)	false
C6	CG2	THR- 265	4.3	0	Hydrophobic	false
C30	CG	GLU- 267	3.46	0	Hydrophobic	false
C11	CG	PRO- 268	3.99	0	Hydrophobic	false
C7	CB	PRO- 268	4.05	0	Hydrophobic	false
C26	CG	PRO- 268	3.62	0	Hydrophobic	false
C6	CB	HIS- 272	4.46	0	Hydrophobic	false
C9	CG	GLU- 317	4.09	0	Hydrophobic	false
N19	OE1	GLU- 317	2.85	157.99	H-Bond (Ligand Donor)	false
O2	OG	SER- 336	2.64	169.85	H-Bond (Protein Donor)	false
C22	CG2	ILE- 366	3.98	0	Hydrophobic	false
N5	O	HOH- 418	2.69	145.71	H-Bond (Ligand Donor)	false