scPDB - 3cnt entry

Protein Data Bank Entry:

PDB ID : 3cnt

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2008-03-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polyamine oxidase FMS1
ID:	FMS1_YEAST
AC:	P50264
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	41.108
Number of residues:	70
Including
Standard Amino Acids:	68
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.099	594.000

% Hydrophobic	% Polar
56.82	43.18
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	84.29 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
7.81751	30.4256	12.1588

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
C4'	CG2	ILE- 18	4.15	0	Hydrophobic	false
O2P	N	ALA- 19	3.05	147.81	H-Bond (Protein Donor)	false
O3B	OE2	GLU- 39	2.73	158.25	H-Bond (Ligand Donor)	false
O2B	OE2	GLU- 39	2.95	120.01	H-Bond (Ligand Donor)	false
O2B	OE1	GLU- 39	3.02	170.75	H-Bond (Ligand Donor)	false
N3A	N	ALA- 40	2.96	146.58	H-Bond (Protein Donor)	false
C2B	CD	ARG- 41	4.32	0	Hydrophobic	false
O1A	NH2	ARG- 47	3.47	121.18	H-Bond (Protein Donor)	false
O1A	NE	ARG- 47	2.56	156.19	H-Bond (Protein Donor)	false
O2A	N	ARG- 47	2.95	152.52	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 47	3.11	147.02	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 47	3.42	0	Ionic (Protein Cationic)	false
C8M	CD	ARG- 47	4.37	0	Hydrophobic	false
C9A	CB	ALA- 63	4.11	0	Hydrophobic	false
C2'	CB	ALA- 63	4.14	0	Hydrophobic	false
O4	N	SER- 64	3.1	174.19	H-Bond (Protein Donor)	false
N3	O	TRP- 65	2.88	132.36	H-Bond (Ligand Donor)	false
O4	N	TRP- 65	3.08	169.28	H-Bond (Protein Donor)	false
N6A	O	VAL- 223	3.25	161.27	H-Bond (Ligand Donor)	false
N1A	N	VAL- 223	3	177.74	H-Bond (Protein Donor)	false
C5B	CG	PRO- 254	4.1	0	Hydrophobic	false
N6A	O	GLY- 270	2.8	141.53	H-Bond (Ligand Donor)	false
C6	CD2	LEU- 294	4.18	0	Hydrophobic	false
C7M	CB	LEU- 294	4.41	0	Hydrophobic	false
C7M	CD	LYS- 296	4.04	0	Hydrophobic	false
C8M	CD2	TRP- 440	4.18	0	Hydrophobic	false
C2B	CB	TYR- 445	4.26	0	Hydrophobic	false
C8M	CB	ALA- 449	3.34	0	Hydrophobic	false
C8M	CD2	TYR- 450	4.3	0	Hydrophobic	false
C1'	CD2	TYR- 450	4.04	0	Hydrophobic	false
C9	CD2	TYR- 450	3.33	0	Hydrophobic	false
O1P	N	GLU- 479	3	153	H-Bond (Protein Donor)	false
C5'	CG	GLU- 479	3.54	0	Hydrophobic	false
N1	N	ALA- 489	3.37	130.05	H-Bond (Protein Donor)	false
O2	N	ALA- 489	2.83	171.67	H-Bond (Protein Donor)	false
C2'	CB	ALA- 489	4.31	0	Hydrophobic	false
C5'	CB	ALA- 492	3.92	0	Hydrophobic	false
O2P	O	HOH- 519	2.63	144	H-Bond (Protein Donor)	false