scPDB - 2e1t entry

Protein Data Bank Entry:

PDB ID : 2e1t

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-10-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Anthocyanin malonyltransferase homolog
ID:	A4PHY4_CHRMO
AC:	A4PHY4
Organism:	Chrysanthemum morifolium
Reign:	Eukaryota
TaxID:	41568
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.150
Number of residues:	47
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.478	1987.875

% Hydrophobic	% Polar
45.50	54.50
According to VolSite

Ligand :

HET Code:	MLC
Formula:	C24H33N7O19P3S
Molecular weight:	848.541 g/mol
DrugBank ID:	DB04524
Buried Surface Area:	47.65 %
Polar Surface area:	469.81 Å2

Number of
H-Bond Acceptors:	24
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	22

Mass center Coordinates

X	Y	Z
29.7412	-6.57581	76.376

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
S	CB	ASP- 174	3.98	0	Hydrophobic	false
CP1	CB	ALA- 175	3.93	0	Hydrophobic	false
O31	NZ	LYS- 260	3.95	0	Ionic (Protein Cationic)	false
O33	NZ	LYS- 260	2.8	0	Ionic (Protein Cationic)	false
O33	NZ	LYS- 260	2.8	146.54	H-Bond (Protein Donor)	false
C1'	CZ	TYR- 272	4.16	0	Hydrophobic	false
O21	OG	SER- 274	2.82	149.93	H-Bond (Protein Donor)	false
C3'	CB	SER- 274	3.44	0	Hydrophobic	false
O33	N	SER- 275	2.75	153.57	H-Bond (Protein Donor)	false
CPB	CD2	PHE- 276	4.32	0	Hydrophobic	false
CP9	CE2	PHE- 276	3.6	0	Hydrophobic	false
CP9	CD1	PHE- 300	4.36	0	Hydrophobic	false
CP8	CE1	PHE- 300	3.77	0	Hydrophobic	false
CM2	CG	PRO- 301	4.19	0	Hydrophobic	false
CP8	CG1	ILE- 302	3.68	0	Hydrophobic	false
OP2	N	ASP- 303	2.62	150.45	H-Bond (Protein Donor)	false
CP4	CB	ASP- 303	4.44	0	Hydrophobic	false
OP3	NH2	ARG- 307	3.21	167.08	H-Bond (Protein Donor)	false
OP2	NH1	ARG- 307	3.19	142.29	H-Bond (Protein Donor)	false
CP1	CG1	VAL- 321	4.05	0	Hydrophobic	false
CPB	CD2	LEU- 350	4.24	0	Hydrophobic	false
CP8	CD1	LEU- 350	3.91	0	Hydrophobic	false
OM3	N	GLY- 386	2.78	165.6	H-Bond (Protein Donor)	false
CP4	CG2	THR- 387	4.28	0	Hydrophobic	false
O11	NZ	LYS- 389	2.61	130.61	H-Bond (Protein Donor)	false
O22	NZ	LYS- 389	3.08	132.74	H-Bond (Protein Donor)	false
O32	NZ	LYS- 389	2.84	174.37	H-Bond (Protein Donor)	false
O11	NZ	LYS- 389	2.61	0	Ionic (Protein Cationic)	false
O22	NZ	LYS- 389	3.08	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 389	2.84	0	Ionic (Protein Cationic)	false