scPDB - 4j36 entry

Protein Data Bank Entry:

PDB ID : 4j36

Resolution :2.130 Å

Experimental Method : X-ray

Deposition Date : 2013-02-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Kynurenine 3-monooxygenase
ID:	KMO_YEAST
AC:	P38169
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	9.512
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.283	617.625

% Hydrophobic	% Polar
53.55	46.45
According to VolSite

Ligand :

HET Code:	1HR
Formula:	C11H7Cl2O3
Molecular weight:	258.077 g/mol
DrugBank ID:	-
Buried Surface Area:	60.63 %
Polar Surface area:	57.2 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
2.54956	44.4387	66.4517

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
CAG	CB	ALA- 53	3.99	0	Hydrophobic	false
OAA	NE	ARG- 83	3.46	126.13	H-Bond (Protein Donor)	false
OAA	NH2	ARG- 83	2.58	165.58	H-Bond (Protein Donor)	false
OAC	NE	ARG- 83	2.74	170.33	H-Bond (Protein Donor)	false
OAA	CZ	ARG- 83	3.44	0	Ionic (Protein Cationic)	false
OAC	CZ	ARG- 83	3.56	0	Ionic (Protein Cationic)	false
OAC	OH	TYR- 97	2.64	155.47	H-Bond (Protein Donor)	false
CAO	CD1	ILE- 104	3.54	0	Hydrophobic	false
CAO	CD1	LEU- 221	3.65	0	Hydrophobic	false
CAN	CD1	LEU- 221	3.98	0	Hydrophobic	false
CL2	CE	MET- 230	3.87	0	Hydrophobic	false
CLA	CD1	ILE- 232	3.41	0	Hydrophobic	false
CAM	CD1	ILE- 232	3.92	0	Hydrophobic	false
CAL	CD1	ILE- 232	3.68	0	Hydrophobic	false
CL2	CE1	PHE- 246	4.1	0	Hydrophobic	false
CLA	CZ	PHE- 246	3.64	0	Hydrophobic	false
CLA	CB	PRO- 321	3.91	0	Hydrophobic	false
CAL	CB	PRO- 321	4.21	0	Hydrophobic	false
CL2	CD1	PHE- 322	3.41	0	Hydrophobic	false
CLA	C6	FAD- 401	3.71	0	Hydrophobic	false