scPDB - 3fvu entry

Protein Data Bank Entry:

PDB ID : 3fvu

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2009-01-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Kynurenine--oxoglutarate transaminase 1
ID:	KAT1_HUMAN
AC:	Q16773
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.6.1.7

Chains:

Chain Name:	Percentage of Residues within binding site
A	77 %
B	23 %

Ligand binding site composition:

B-Factor:	16.626
Number of residues:	23
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.295	1208.250

% Hydrophobic	% Polar
58.66	41.34
According to VolSite

Ligand :

HET Code:	IAC
Formula:	C10H8NO2
Molecular weight:	174.176 g/mol
DrugBank ID:	DB07950
Buried Surface Area:	75.54 %
Polar Surface area:	55.92 Å2

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

Mass center Coordinates

X	Y	Z
24.7411	4.77846	5.12038

Binding mode :

What is Poseview ?

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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
C4	CB	TYR- 101	4.43	0	Hydrophobic	false
C4	CD1	TYR- 101	3.25	0	Hydrophobic	false
C17	CE1	PHE- 125	4.36	0	Hydrophobic	false
O3	ND2	ASN- 185	2.95	164.06	H-Bond (Protein Donor)	false
C4	CB	PHE- 278	3.91	0	Hydrophobic	false
O2	CZ	ARG- 398	3.58	0	Ionic (Protein Cationic)	false
O3	CZ	ARG- 398	3.59	0	Ionic (Protein Cationic)	false
O2	NH2	ARG- 398	2.79	159.17	H-Bond (Protein Donor)	false
O3	NH1	ARG- 398	2.71	158.27	H-Bond (Protein Donor)	false