scPDB - 4ao4 entry

Protein Data Bank Entry:

PDB ID : 4ao4

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2012-03-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-transaminase
ID:	A3EYF7_9RHIZ
AC:	A3EYF7
Organism:	Mesorhizobium sp. LUK
Reign:	Bacteria
TaxID:	398267
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	81 %
B	19 %

Ligand binding site composition:

B-Factor:	15.079
Number of residues:	48
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.792	556.875

% Hydrophobic	% Polar
49.09	50.91
According to VolSite

Ligand :

HET Code:	PLK
Formula:	C15H23N2O7P
Molecular weight:	374.326 g/mol
DrugBank ID:	-
Buried Surface Area:	74.63 %
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:	10

Mass center Coordinates

X	Y	Z
19.6082	77.3925	36.2055

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
O11	NH2	ARG- 54	2.73	173.15	H-Bond (Protein Donor)	false
O12	NE	ARG- 54	2.87	170.47	H-Bond (Protein Donor)	false
O11	CZ	ARG- 54	3.59	0	Ionic (Protein Cationic)	false
O12	CZ	ARG- 54	3.69	0	Ionic (Protein Cationic)	false
C13	CD1	ILE- 56	3.24	0	Hydrophobic	false
C13	CD1	TYR- 89	3.7	0	Hydrophobic	false
C15	CB	TYR- 89	4.45	0	Hydrophobic	false
O3P	N	GLY- 145	2.94	156.51	H-Bond (Protein Donor)	false
O1P	N	THR- 146	2.85	144.52	H-Bond (Protein Donor)	false
O1P	OG1	THR- 146	2.62	157.5	H-Bond (Protein Donor)	false
C11	CZ	TYR- 172	3.96	0	Hydrophobic	false
C21	CE2	TYR- 172	3.59	0	Hydrophobic	false
C28	CE2	TYR- 172	4.1	0	Hydrophobic	false
C14	CE2	TYR- 172	4.07	0	Hydrophobic	false
C25	CG	GLU- 220	3.79	0	Hydrophobic	false
C13	CB	ALA- 225	3.59	0	Hydrophobic	false
N21	OD2	ASP- 253	2.88	164.36	H-Bond (Ligand Donor)	false
N21	OD1	ASP- 253	3.33	137.04	H-Bond (Ligand Donor)	false
C25	CB	VAL- 255	4.03	0	Hydrophobic	false
C23	CG1	VAL- 255	3.75	0	Hydrophobic	false
C13	CE	MET- 256	4.22	0	Hydrophobic	false
C23	CG	MET- 256	4.46	0	Hydrophobic	false
C25	CG	MET- 256	4.37	0	Hydrophobic	false
O11	NZ	LYS- 280	3.66	0	Ionic (Protein Cationic)	false
C14	CB	ALA- 312	4.37	0	Hydrophobic	false
C16	CB	ALA- 312	4.48	0	Hydrophobic	false
O12	N	GLY- 313	2.92	152.72	H-Bond (Protein Donor)	false
C16	CB	THR- 314	4.26	0	Hydrophobic	false
O2P	OG1	THR- 314	2.9	144.58	H-Bond (Protein Donor)	false
O2P	N	THR- 314	2.8	159.1	H-Bond (Protein Donor)	false
O3P	O	HOH- 2115	2.67	179.96	H-Bond (Protein Donor)	false
O21	O	HOH- 2149	2.82	152.67	H-Bond (Protein Donor)	false