scPDB - 2rkv entry

Protein Data Bank Entry:

PDB ID : 2rkv

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2007-10-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Trichothecene 3-O-acetyltransferase
ID:	O42692_GIBZA
AC:	O42692
Organism:	Gibberella zeae
Reign:	Eukaryota
TaxID:	5518
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	14.655
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	COA
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.796	489.375

% Hydrophobic	% Polar
65.52	34.48
According to VolSite

Ligand :

HET Code:	ZBA
Formula:	C24H32O9
Molecular weight:	464.505 g/mol
DrugBank ID:	-
Buried Surface Area:	55.22 %
Polar Surface area:	120.89 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	1
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
30.6304	31.4332	14.3889

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
C38	CD2	LEU- 16	3.89	0	Hydrophobic	false
C43	CD2	LEU- 16	4.05	0	Hydrophobic	false
C31	CD1	ILE- 19	4.36	0	Hydrophobic	false
C39	CD1	ILE- 19	3.88	0	Hydrophobic	false
C38	CD1	ILE- 19	3.95	0	Hydrophobic	false
C46	CD1	ILE- 19	4.04	0	Hydrophobic	false
C39	CG2	THR- 121	4.15	0	Hydrophobic	false
C39	CD2	LEU- 122	4.12	0	Hydrophobic	false
C46	CD2	LEU- 122	3.89	0	Hydrophobic	false
O16	NE2	HIS- 156	2.67	143.82	H-Bond (Ligand Donor)	false
C43	CG	GLN- 310	4.12	0	Hydrophobic	false
C37	SD	MET- 312	4.26	0	Hydrophobic	false
C37	CD1	LEU- 365	4.32	0	Hydrophobic	false
C43	CD1	LEU- 365	4.09	0	Hydrophobic	false
C36	CB	MET- 376	4.48	0	Hydrophobic	false
C36	CB	SER- 378	4.13	0	Hydrophobic	false
C25	CB	SER- 378	3.65	0	Hydrophobic	false
C39	CZ	PHE- 405	4.21	0	Hydrophobic	false
C48	CG1	VAL- 408	4.12	0	Hydrophobic	false
C31	CD2	LEU- 411	3.83	0	Hydrophobic	false
C30	CD1	LEU- 411	3.71	0	Hydrophobic	false
C39	CD2	LEU- 411	4.08	0	Hydrophobic	false
C36	CD1	LEU- 411	3.53	0	Hydrophobic	false
O10	OH	TYR- 413	2.89	144.02	H-Bond (Protein Donor)	false
C25	CE2	TYR- 413	3.78	0	Hydrophobic	false