scPDB - 4wlj entry

Protein Data Bank Entry:

PDB ID : 4wlj

Resolution :1.540 Å

Experimental Method : X-ray

Deposition Date : 2014-10-07

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	90 %
B	10 %

Ligand binding site composition:

B-Factor:	12.628
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.137	1461.375

% Hydrophobic	% Polar
59.12	40.88
According to VolSite

Ligand :

HET Code:	IK2
Formula:	C10H12N2O8P
Molecular weight:	319.185 g/mol
DrugBank ID:	DB02783
Buried Surface Area:	78.18 %
Polar Surface area:	176.73 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
27.3306	3.88543	7.59271

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
C1'	CH2	TRP- 18	4.32	0	Hydrophobic	false
O1P	OH	TYR- 63	2.58	168.38	H-Bond (Protein Donor)	false
O3P	N	GLY- 100	2.79	154.78	H-Bond (Protein Donor)	false
C5A	CB	TYR- 101	4.33	0	Hydrophobic	false
O2P	N	TYR- 101	2.92	171.93	H-Bond (Protein Donor)	false
C2A	CG	PHE- 125	3.74	0	Hydrophobic	false
C4A	CZ	PHE- 125	3.79	0	Hydrophobic	false
C1'	CE1	PHE- 125	3.85	0	Hydrophobic	false
C5A	CZ	PHE- 125	4.31	0	Hydrophobic	false
DuAr	DuAr	PHE- 125	3.66	0	Aromatic Face/Face	false
C2A	CB	ASN- 185	4	0	Hydrophobic	false
O3	ND2	ASN- 185	2.76	162.4	H-Bond (Protein Donor)	false
O2'	ND2	ASN- 185	2.99	164.17	H-Bond (Protein Donor)	false
N1	OD2	ASP- 213	2.66	172.38	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 213	3.4	129.46	H-Bond (Ligand Donor)	false
C2A	CG2	VAL- 215	3.93	0	Hydrophobic	false
C3	CG2	VAL- 215	3.96	0	Hydrophobic	false
C2A	CE2	TYR- 216	3.83	0	Hydrophobic	false
O1P	NZ	LYS- 255	3.88	0	Ionic (Protein Cationic)	false
O2P	NZ	LYS- 255	2.83	0	Ionic (Protein Cationic)	false
O2P	NZ	LYS- 255	2.83	160.58	H-Bond (Protein Donor)	false
O1'	NH2	ARG- 398	2.87	147.66	H-Bond (Protein Donor)	false
O1'	NH1	ARG- 398	3.35	129.47	H-Bond (Protein Donor)	false
O2'	NH1	ARG- 398	2.84	172.31	H-Bond (Protein Donor)	false
O1'	CZ	ARG- 398	3.52	0	Ionic (Protein Cationic)	false
O2'	CZ	ARG- 398	3.76	0	Ionic (Protein Cationic)	false