scPDB - 2r2n entry

Protein Data Bank Entry:

PDB ID : 2r2n

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2007-08-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
ID:	AADAT_HUMAN
AC:	Q8N5Z0
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.6.1.39

Chains:

Chain Name:	Percentage of Residues within binding site
C	41 %
D	59 %

Ligand binding site composition:

B-Factor:	27.793
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.437	506.250

% Hydrophobic	% Polar
43.33	56.67
According to VolSite

Ligand :

HET Code:	KYN
Formula:	C10H12N2O3
Molecular weight:	208.214 g/mol
DrugBank ID:	DB02070
Buried Surface Area:	49.7 %
Polar Surface area:	110.85 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
3.233	26.4116	112.889

Binding mode :

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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
N	O	GLY- 39	3.41	130.8	H-Bond (Ligand Donor)	false
CZ	CD2	LEU- 40	3.3	0	Hydrophobic	false
CD1	CB	TYR- 74	4.11	0	Hydrophobic	false
CZ	CB	TYR- 74	3.89	0	Hydrophobic	false
O	ND2	ASN- 202	3.3	162.55	H-Bond (Protein Donor)	false
OXT	NH2	ARG- 399	2.88	162.33	H-Bond (Protein Donor)	false
OXT	NH1	ARG- 399	3.48	131.75	H-Bond (Protein Donor)	false
O	NH1	ARG- 399	2.98	179.2	H-Bond (Protein Donor)	false
OXT	CZ	ARG- 399	3.61	0	Ionic (Protein Cationic)	false
O	CZ	ARG- 399	3.82	0	Ionic (Protein Cationic)	false