scPDB - 1sus entry

Protein Data Bank Entry:

PDB ID : 1sus

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2004-03-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Caffeoyl-CoA O-methyltransferase
ID:	CAMT_MEDSA
AC:	Q40313
Organism:	Medicago sativa
Reign:	Eukaryota
TaxID:	3879
EC Number:	2.1.1.104

Chains:

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

Ligand binding site composition:

B-Factor:	79.374
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
1.081	1080.000

% Hydrophobic	% Polar
47.19	52.81
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	54.68 %
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
2.38231	38.4997	52.3121

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
C3'	SD	MET- 61	4.32	0	Hydrophobic	false
CG	CB	MET- 61	3.53	0	Hydrophobic	false
O	OG1	THR- 63	3.41	120.52	H-Bond (Protein Donor)	false
OXT	OG1	THR- 63	2.59	155.56	H-Bond (Protein Donor)	false
C5'	CB	TYR- 89	3.71	0	Hydrophobic	false
N	OG	SER- 93	3.02	164.31	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 111	3	159.72	H-Bond (Ligand Donor)	false
N3	N	ILE- 112	3.12	153.87	H-Bond (Protein Donor)	false
N	OD2	ASP- 163	2.89	146.78	H-Bond (Ligand Donor)	false
N	OD2	ASP- 163	2.89	0	Ionic (Ligand Cationic)	false
C1'	CB	ALA- 164	4.33	0	Hydrophobic	false