scPDB - 2oat entry

Protein Data Bank Entry:

PDB ID : 2oat

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 1998-05-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ornithine aminotransferase, mitochondrial
ID:	OAT_HUMAN
AC:	P04181
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.6.1.13

Chains:

Chain Name:	Percentage of Residues within binding site
A	31 %
B	69 %

Ligand binding site composition:

B-Factor:	17.738
Number of residues:	44
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.658	928.125

% Hydrophobic	% Polar
39.64	60.36
According to VolSite

Ligand :

HET Code:	PFM
Formula:	C14H17N2O8P
Molecular weight:	372.267 g/mol
DrugBank ID:	-
Buried Surface Area:	73.91 %
Polar Surface area:	203.35 Å2

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

Mass center Coordinates

X	Y	Z
54.5532	28.4248	6.03308

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
CA	CZ	TYR- 55	4.36	0	Hydrophobic	false
CA	CE2	TYR- 85	4.36	0	Hydrophobic	false
CB	CZ	TYR- 85	4.05	0	Hydrophobic	false
OP3	N	GLY- 142	2.68	149.8	H-Bond (Protein Donor)	false
OP1	N	VAL- 143	2.94	160.68	H-Bond (Protein Donor)	false
CG	CE1	PHE- 177	3.49	0	Hydrophobic	false
C5A	CE1	PHE- 177	4.35	0	Hydrophobic	false
OA	NE	ARG- 180	2.89	169.69	H-Bond (Protein Donor)	false
OB	NE	ARG- 180	3.39	133.68	H-Bond (Protein Donor)	false
OB	NH2	ARG- 180	2.88	148.67	H-Bond (Protein Donor)	false
OA	CZ	ARG- 180	3.79	0	Ionic (Protein Cationic)	false
OB	CZ	ARG- 180	3.56	0	Ionic (Protein Cationic)	false
C2A	CG	GLU- 230	3.86	0	Hydrophobic	false
CG	CG	GLU- 235	3.75	0	Hydrophobic	false
N1	OD2	ASP- 263	2.62	158.67	H-Bond (Ligand Donor)	false
C2A	CB	ILE- 265	4.39	0	Hydrophobic	false
C5	CG2	ILE- 265	4.12	0	Hydrophobic	false
O3	NE2	GLN- 266	2.9	146.92	H-Bond (Protein Donor)	false
C2A	CB	GLN- 266	4.22	0	Hydrophobic	false
OE	NZ	LYS- 292	3.04	129.51	H-Bond (Protein Donor)	false
OP2	OG1	THR- 322	2.64	151.52	H-Bond (Protein Donor)	false
OP2	N	THR- 322	2.85	152.7	H-Bond (Protein Donor)	false
OP3	O	HOH- 444	2.79	179.94	H-Bond (Protein Donor)	false
O3	O	HOH- 489	2.9	151.31	H-Bond (Protein Donor)	false