scPDB - 1kw0 entry

Protein Data Bank Entry:

PDB ID : 1kw0

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2002-01-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phenylalanine-4-hydroxylase
ID:	PH4H_HUMAN
AC:	P00439
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.16.1

Chains:

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

Ligand binding site composition:

B-Factor:	25.482
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	FE2

Cavity properties

Ligandability	Volume (Å3)
0.549	378.000

% Hydrophobic	% Polar
42.86	57.14
According to VolSite

Ligand :

HET Code:	H4B
Formula:	C9H15N5O3
Molecular weight:	241.247 g/mol
DrugBank ID:	DB00360
Buried Surface Area:	76.46 %
Polar Surface area:	132 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	6
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-3.94229	24.4602	7.32712

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
N2	O	GLY- 247	2.97	137.27	H-Bond (Ligand Donor)	false
C7	CD1	LEU- 248	3.84	0	Hydrophobic	false
N1	N	LEU- 249	3.08	151.7	H-Bond (Protein Donor)	false
N8	O	LEU- 249	2.76	149.02	H-Bond (Ligand Donor)	false
O10	OG	SER- 251	2.72	141.03	H-Bond (Ligand Donor)	false
C11	CB	SER- 251	3.89	0	Hydrophobic	false
C7	CB	PHE- 254	4.26	0	Hydrophobic	false
C11	CD2	PHE- 254	3.82	0	Hydrophobic	false
C6	CD2	PHE- 254	3.61	0	Hydrophobic	false
C11	CD1	LEU- 255	3.63	0	Hydrophobic	false
N3	OE1	GLU- 286	2.84	163.32	H-Bond (Ligand Donor)	false
O4	OE2	GLU- 286	2.88	168.5	H-Bond (Protein Donor)	false
C9	CE2	TYR- 325	4.04	0	Hydrophobic	false
C10	CD2	TYR- 325	3.94	0	Hydrophobic	false
O9	OE2	GLU- 330	3.43	123.98	H-Bond (Ligand Donor)	false