scPDB - 3b5i entry

Protein Data Bank Entry:

PDB ID : 3b5i

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2007-10-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Indole-3-acetate O-methyltransferase 1
ID:	IAMT1_ARATH
AC:	Q9FLN8
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.672
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.922	540.000

% Hydrophobic	% Polar
44.38	55.63
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	57.22 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
12.0659	29.0128	7.64612

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
N	O	GLY- 60	2.89	172.27	H-Bond (Ligand Donor)	false
O3'	O	CYS- 61	3.08	135.8	H-Bond (Ligand Donor)	false
CB	CB	SER- 62	4.42	0	Hydrophobic	false
OXT	ND2	ASN- 66	3.25	125.32	H-Bond (Protein Donor)	false
O3'	OD1	ASP- 98	3.01	156.19	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 98	3.01	147.2	H-Bond (Ligand Donor)	false
N6	OG	SER- 140	3.19	164.29	H-Bond (Ligand Donor)	false
N1	N	PHE- 141	2.99	161.7	H-Bond (Protein Donor)	false
DuAr	DuAr	PHE- 141	3.75	0	Aromatic Face/Face	false
N	O	ALA- 157	2.72	153.12	H-Bond (Ligand Donor)	false
CG	CB	PHE- 158	4.45	0	Hydrophobic	false
O4'	OG	SER- 159	3.18	136.48	H-Bond (Protein Donor)	false
C1'	CB	SER- 159	4.48	0	Hydrophobic	false
C5'	CB	SER- 159	3.98	0	Hydrophobic	false