scPDB - 4a6r entry

Protein Data Bank Entry:

PDB ID : 4a6r

Resolution :1.350 Å

Experimental Method : X-ray

Deposition Date : 2011-11-08

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	44 %
B	56 %

Ligand binding site composition:

B-Factor:	12.062
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.053	1002.375

% Hydrophobic	% Polar
43.77	56.23
According to VolSite

Ligand :

HET Code:	TA8
Formula:	C12H14O8
Molecular weight:	286.235 g/mol
DrugBank ID:	-
Buried Surface Area:	58.66 %
Polar Surface area:	160.52 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	0
Rings:	0
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
32.6672	20.8956	30.3265

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
C10	CE1	PHE- 115	4.12	0	Hydrophobic	false
O21	N	ASN- 118	3.49	121.25	H-Bond (Protein Donor)	false
C22	CB	SER- 119	4.27	0	Hydrophobic	false
O31	N	SER- 121	2.87	144.28	H-Bond (Protein Donor)	false
O31	OG	SER- 121	2.78	152.07	H-Bond (Protein Donor)	false
C12	CB	SER- 121	4.13	0	Hydrophobic	false
C31	CB	SER- 121	4.13	0	Hydrophobic	false
C11	CG	GLU- 122	4.44	0	Hydrophobic	false
O12	NH1	ARG- 129	3.15	164.77	H-Bond (Protein Donor)	false
O12	CZ	ARG- 129	3.97	0	Ionic (Protein Cationic)	false
O42	OH	TYR- 153	2.52	157.26	H-Bond (Protein Donor)	false
O41	OH	TYR- 153	3.13	123.85	H-Bond (Protein Donor)	false
C10	CB	SER- 156	4.32	0	Hydrophobic	false
C12	CB	SER- 156	4.18	0	Hydrophobic	false
O11	OG	SER- 156	2.87	151.95	H-Bond (Protein Donor)	false
O32	O	HOH- 2100	2.99	148.52	H-Bond (Protein Donor)	false