scPDB - 1u1j entry

Protein Data Bank Entry:

PDB ID : 1u1j

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2004-07-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1
ID:	METE1_ARATH
AC:	O50008
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	2.1.1.14

Chains:

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

Ligand binding site composition:

B-Factor:	52.722
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.036	1201.500

% Hydrophobic	% Polar
39.33	60.67
According to VolSite

Ligand :

HET Code:	C2F
Formula:	C20H23N7O6
Molecular weight:	457.440 g/mol
DrugBank ID:	-
Buried Surface Area:	40.18 %
Polar Surface area:	204.14 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-51.2456	39.8211	-69.8472

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
C16	CB	SER- 517	3.72	0	Hydrophobic	false
C17	CB	ARG- 521	4.46	0	Hydrophobic	false
CB	CD	ARG- 521	4.13	0	Hydrophobic	false
O1	CZ	ARG- 521	3.95	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 521	3.43	0	Ionic (Protein Cationic)	false
OE1	N	CYS- 522	3.07	167.07	H-Bond (Protein Donor)	false
C17	CG1	VAL- 523	3.79	0	Hydrophobic	false