scPDB - 4c77 entry

Protein Data Bank Entry:

PDB ID : 4c77

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2013-09-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phenylacetone monooxygenase
ID:	PAMO_THEFY
AC:	Q47PU3
Organism:	Thermobifida fusca
Reign:	Bacteria
TaxID:	269800
EC Number:	1.14.13.92

Chains:

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

Ligand binding site composition:

B-Factor:	38.621
Number of residues:	52
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.637	833.625

% Hydrophobic	% Polar
48.18	51.82
According to VolSite

Ligand :

HET Code:	N01
Formula:	C22H26N6O17P3
Molecular weight:	739.393 g/mol
DrugBank ID:	-
Buried Surface Area:	65.51 %
Polar Surface area:	379.52 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	4
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
50.2048	-29.7045	-41.6726

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
CAA	CB	ASP- 66	3.44	0	Hydrophobic	false
C2D	CD1	LEU- 153	4.13	0	Hydrophobic	false
C4D	CD1	LEU- 153	3.77	0	Hydrophobic	false
O3B	N	THR- 194	2.94	149.9	H-Bond (Protein Donor)	false
C3D	CB	SER- 196	4.15	0	Hydrophobic	false
C4N	CB	SER- 196	3.2	0	Hydrophobic	false
O1N	N	SER- 197	2.74	158.23	H-Bond (Protein Donor)	false
O2N	OG	SER- 197	2.78	172.47	H-Bond (Protein Donor)	false
C5N	CB	SER- 197	4.05	0	Hydrophobic	false
O2X	NE	ARG- 217	3.22	164.89	H-Bond (Protein Donor)	false
O3X	NH2	ARG- 217	2.74	166.19	H-Bond (Protein Donor)	false
O3X	NE	ARG- 217	3.49	130.33	H-Bond (Protein Donor)	false
O3X	CZ	ARG- 217	3.54	0	Ionic (Protein Cationic)	false
DuAr	CZ	ARG- 217	3.53	167.3	Pi/Cation	false
O2X	OG1	THR- 218	2.5	153.78	H-Bond (Protein Donor)	false
O2X	N	THR- 218	2.79	158.74	H-Bond (Protein Donor)	false
O1X	NE2	HIS- 220	2.93	139.68	H-Bond (Protein Donor)	false
C2D	CG	LYS- 337	3.9	0	Hydrophobic	false
C5D	CD1	PHE- 389	4.34	0	Hydrophobic	false
O3D	NE1	TRP- 501	2.72	150.01	H-Bond (Protein Donor)	false
C3D	CZ2	TRP- 501	4	0	Hydrophobic	false
C4D	CE2	TRP- 501	3.7	0	Hydrophobic	false
CAA	C6	FAD- 700	3.83	0	Hydrophobic	false
C5N	C7M	FAD- 700	3.28	0	Hydrophobic	false