scPDB - 4ba5 entry

Protein Data Bank Entry:

PDB ID : 4ba5

Resolution :1.760 Å

Experimental Method : X-ray

Deposition Date : 2012-09-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable aminotransferase
ID:	Q7NWG4_CHRVO
AC:	Q7NWG4
Organism:	Chromobacterium violaceum
Reign:	Bacteria
TaxID:	243365
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	88 %
B	12 %

Ligand binding site composition:

B-Factor:	21.141
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.334	654.750

% Hydrophobic	% Polar
39.18	60.82
According to VolSite

Ligand :

HET Code:	PXG
Formula:	C15H14N2O7P
Molecular weight:	365.255 g/mol
DrugBank ID:	-
Buried Surface Area:	63.82 %
Polar Surface area:	167.51 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
51.5451	0.23624	0.74868

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
C13	CB	LEU- 59	4.16	0	Hydrophobic	false
OP3	N	GLY- 120	2.86	151.45	H-Bond (Protein Donor)	false
C5A	CB	SER- 121	4.3	0	Hydrophobic	false
OP1	OG	SER- 121	2.7	152.34	H-Bond (Protein Donor)	false
OP1	N	SER- 121	2.81	146.29	H-Bond (Protein Donor)	false
C4A	CE2	TYR- 153	3.55	0	Hydrophobic	false
C2A	CG	GLU- 226	3.59	0	Hydrophobic	false
N1	OD1	ASP- 259	3.41	133.6	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 259	2.67	163.35	H-Bond (Ligand Donor)	false
C2A	CB	VAL- 261	4.08	0	Hydrophobic	false
C4A	CG1	VAL- 261	4.34	0	Hydrophobic	false
C5	CG1	VAL- 261	3.61	0	Hydrophobic	false
C9	CD1	ILE- 262	4.1	0	Hydrophobic	false
O2	CZ	ARG- 416	3.76	0	Ionic (Protein Cationic)	false
O2	NH2	ARG- 416	3.07	144.71	H-Bond (Protein Donor)	false
O8	NE	ARG- 416	3.29	172.73	H-Bond (Protein Donor)	false
O3	O	HOH- 2193	2.7	179.96	H-Bond (Protein Donor)	false