scPDB - 4b68 entry

Protein Data Bank Entry:

PDB ID : 4b68

Resolution :2.290 Å

Experimental Method : X-ray

Deposition Date : 2012-08-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	L-ornithine N(5)-monooxygenase
ID:	SIDA_ASPFU
AC:	E9QYP0
Organism:	Neosartorya fumigata
Reign:	Eukaryota
TaxID:	330879
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.503
Number of residues:	59
Including
Standard Amino Acids:	52
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.054	1336.500

% Hydrophobic	% Polar
38.89	61.11
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	70.48 %
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
-20.7627	-27.2543	20.1429

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'	CG	PRO- 49	3.79	0	Hydrophobic	false
C5'	CB	PRO- 49	4.28	0	Hydrophobic	false
O2P	N	ALA- 50	3.03	154.16	H-Bond (Protein Donor)	false
O3B	OE1	GLU- 83	2.67	167.82	H-Bond (Ligand Donor)	false
O3B	OE2	GLU- 83	3.27	126.09	H-Bond (Ligand Donor)	false
N3A	N	ARG- 84	3.33	130.31	H-Bond (Protein Donor)	false
C2B	CG	ARG- 84	4.37	0	Hydrophobic	false
O3'	NE1	TRP- 90	3.5	135.41	H-Bond (Protein Donor)	false
O4'	NE1	TRP- 90	3.26	150.02	H-Bond (Protein Donor)	false
O4'	NE2	HIS- 91	2.86	153.28	H-Bond (Protein Donor)	false
C7M	CB	HIS- 91	3.97	0	Hydrophobic	false
C7M	CB	MET- 94	3.75	0	Hydrophobic	false
O4	N	GLN- 102	2.83	164.68	H-Bond (Protein Donor)	false
C6	CD	ARG- 144	4.09	0	Hydrophobic	false
N6A	O	VAL- 168	2.99	170.72	H-Bond (Ligand Donor)	false
N1A	N	VAL- 168	2.84	150.08	H-Bond (Protein Donor)	false
C8M	CZ	TYR- 407	3.68	0	Hydrophobic	false
O2'	O	SER- 466	2.64	163.49	H-Bond (Ligand Donor)	false
C1'	CD2	LEU- 467	3.91	0	Hydrophobic	false
O2	N	LEU- 468	2.96	165.88	H-Bond (Protein Donor)	false
C7M	C5N	NAP- 1493	3.76	0	Hydrophobic	false
O2P	O	HOH- 2015	2.72	179.96	H-Bond (Protein Donor)	false
O1P	O	HOH- 2108	2.67	179.96	H-Bond (Protein Donor)	false