scPDB - 3hfb entry

Protein Data Bank Entry:

PDB ID : 3hfb

Resolution :1.920 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:	28.945
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
1.033	712.125

% Hydrophobic	% Polar
54.50	45.50
According to VolSite

Ligand :

HET Code:	ML4
Formula:	C27H26N4O2
Molecular weight:	438.521 g/mol
DrugBank ID:	-
Buried Surface Area:	55.62 %
Polar Surface area:	105.58 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
7.88288	-0.0529091	20.7436

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
C25	CG	PRO- 238	3.66	0	Hydrophobic	false
C32	CG	PRO- 238	3.59	0	Hydrophobic	false
O3	NH2	ARG- 257	3.42	126.02	H-Bond (Protein Donor)	false
O1	NH1	ARG- 257	3	150.4	H-Bond (Protein Donor)	false
O1	CZ	ARG- 257	3.71	0	Ionic (Protein Cationic)	false
O3	N	THR- 265	2.95	156.16	H-Bond (Protein Donor)	false
N5	O	THR- 265	2.89	152.28	H-Bond (Ligand Donor)	false
C6	CG2	THR- 265	4.11	0	Hydrophobic	false
C9	CG	PRO- 268	4.01	0	Hydrophobic	false
C6	CB	HIS- 272	4.46	0	Hydrophobic	false
C24	CB	ALA- 309	3.65	0	Hydrophobic	false
C20	CD1	PHE- 313	4.09	0	Hydrophobic	false
C22	CB	PHE- 313	4.18	0	Hydrophobic	false
C11	CG	GLU- 317	4.21	0	Hydrophobic	false
O1	OG	SER- 336	2.57	173.2	H-Bond (Protein Donor)	false
C23	SG	CYS- 364	3.48	0	Hydrophobic	false