scPDB - 2a1h entry

Protein Data Bank Entry:

PDB ID : 2a1h

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2005-06-20

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	83 %
B	17 %

Ligand binding site composition:

B-Factor:	21.318
Number of residues:	24
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.014	698.625

% Hydrophobic	% Polar
44.93	55.07
According to VolSite

Ligand :

HET Code:	GBN
Formula:	C9H17NO2
Molecular weight:	171.237 g/mol
DrugBank ID:	DB00996
Buried Surface Area:	71.06 %
Polar Surface area:	67.77 Å2

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

Mass center Coordinates

X	Y	Z
8.69108	5.82892	8.64725

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
C5R	CE2	PHE- 30	4	0	Hydrophobic	false
C4R	CE1	TYR- 70	3.74	0	Hydrophobic	false
C4R	CE2	PHE- 75	3.97	0	Hydrophobic	false
C6R	CZ	TYR- 141	4.47	0	Hydrophobic	false
C3R	CG2	VAL- 155	3.64	0	Hydrophobic	false
C3R	CE2	TYR- 207	4.26	0	Hydrophobic	false
C2R	CB	THR- 240	3.66	0	Hydrophobic	false
OA	N	ALA- 314	2.73	146.59	H-Bond (Protein Donor)	false
OB	N	ALA- 314	3.29	152.78	H-Bond (Protein Donor)	false