scPDB - 2abj entry

Protein Data Bank Entry:

PDB ID : 2abj

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2005-07-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Branched-chain-amino-acid aminotransferase, cytosolic
ID:	BCAT1_HUMAN
AC:	P54687
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.6.1.42

Chains:

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

Ligand binding site composition:

B-Factor:	13.813
Number of residues:	33
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.994	759.375

% Hydrophobic	% Polar
43.56	56.44
According to VolSite

Ligand :

HET Code:	PLP
Formula:	C8H8NO6P
Molecular weight:	245.126 g/mol
DrugBank ID:	DB00114
Buried Surface Area:	77.95 %
Polar Surface area:	132.42 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
71.1841	52.6803	85.5287

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
O3P	NH2	ARG- 117	3.12	137.79	H-Bond (Protein Donor)	false
O3P	NH1	ARG- 117	2.82	155.39	H-Bond (Protein Donor)	false
O3P	CZ	ARG- 117	3.4	0	Ionic (Protein Cationic)	false
C4	CE	LYS- 220	4.37	0	Hydrophobic	false
C4A	CD	LYS- 220	3.82	0	Hydrophobic	false
C2A	CE2	TYR- 225	3.97	0	Hydrophobic	false
C3	CB	THR- 258	4.46	0	Hydrophobic	false
C2A	CB	LEU- 284	3.85	0	Hydrophobic	false
C3	CG	LEU- 284	3.67	0	Hydrophobic	false
C4	CD1	LEU- 284	3.57	0	Hydrophobic	false
O3P	N	VAL- 287	2.91	167.47	H-Bond (Protein Donor)	false
O1P	N	THR- 288	3	154.1	H-Bond (Protein Donor)	false
O1P	OG1	THR- 288	2.77	154.47	H-Bond (Protein Donor)	false
O2P	OG1	THR- 331	2.62	161.66	H-Bond (Protein Donor)	false
O2P	N	THR- 331	2.81	137.07	H-Bond (Protein Donor)	false
O1P	O	HOH- 3406	2.78	179.96	H-Bond (Protein Donor)	false
O3P	O	HOH- 3428	2.91	179.96	H-Bond (Protein Donor)	false