scPDB - 1kt8 entry

Protein Data Bank Entry:

PDB ID : 1kt8

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2002-01-15

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, mitochondrial
ID:	BCAT2_HUMAN
AC:	O15382
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.6.1.42

Chains:

Chain Name:	Percentage of Residues within binding site
A	11 %
B	89 %

Ligand binding site composition:

B-Factor:	31.433
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.426	1157.625

% Hydrophobic	% Polar
49.56	50.44
According to VolSite

Ligand :

HET Code:	ILP
Formula:	C14H21N2O7P
Molecular weight:	360.300 g/mol
DrugBank ID:	DB02635
Buried Surface Area:	79.27 %
Polar Surface area:	172.09 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
21.4633	45.9407	33.0736

Binding mode :

What is Poseview ?

2D View
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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
CG1	CE1	TYR- 70	4.48	0	Hydrophobic	false
CD1	CZ	TYR- 70	3.5	0	Hydrophobic	false
O2P	O	HOH- 108	2.75	179.94	H-Bond (Protein Donor)	false
O3P	O	HOH- 119	2.77	151.32	H-Bond (Protein Donor)	false
CG2	CG2	VAL- 155	4.29	0	Hydrophobic	false
CD1	CG2	VAL- 155	3.6	0	Hydrophobic	false
CD1	CE2	PHE- 575	4.37	0	Hydrophobic	false
CG1	CE2	PHE- 575	3.69	0	Hydrophobic	false
O2P	CZ	ARG- 599	3.27	0	Ionic (Protein Cationic)	false
O2P	NH2	ARG- 599	2.97	137.2	H-Bond (Protein Donor)	false
O2P	NH1	ARG- 599	2.74	149.05	H-Bond (Protein Donor)	false
CB	CE	LYS- 702	4.36	0	Hydrophobic	false
C2A	CE2	TYR- 707	4.44	0	Hydrophobic	false
CG2	CE2	TYR- 707	4.04	0	Hydrophobic	false
O3	OH	TYR- 707	2.82	154.93	H-Bond (Protein Donor)	false
C2A	CG	GLU- 737	4.5	0	Hydrophobic	false
C3	CB	THR- 740	3.92	0	Hydrophobic	false
CG2	CG2	THR- 740	3.25	0	Hydrophobic	false
C5	CD1	LEU- 766	4.29	0	Hydrophobic	false
C2A	CB	LEU- 766	4.14	0	Hydrophobic	false
C3	CG	LEU- 766	4.44	0	Hydrophobic	false
O2P	N	VAL- 769	2.99	174.76	H-Bond (Protein Donor)	false
O3P	N	VAL- 770	2.87	162.87	H-Bond (Protein Donor)	false
O1P	OG1	THR- 813	2.58	154.65	H-Bond (Protein Donor)	false
O1P	N	THR- 813	2.82	143.17	H-Bond (Protein Donor)	false