scPDB - 4l64 entry

Protein Data Bank Entry:

PDB ID : 4l64

Resolution :2.180 Å

Experimental Method : X-ray

Deposition Date : 2013-06-11

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
ID:	METE_CANAL
AC:	P82610
Organism:	Candida albicans
Reign:	Eukaryota
TaxID:	237561
EC Number:	2.1.1.14

Chains:

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

Ligand binding site composition:

B-Factor:	38.166
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.842	1012.500

% Hydrophobic	% Polar
45.00	55.00
According to VolSite

Ligand :

HET Code:	C2F
Formula:	C20H23N7O6
Molecular weight:	457.440 g/mol
DrugBank ID:	-
Buried Surface Area:	38.16 %
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
-18.2056	6.44248	-22.3931

Binding mode :

What is Poseview ?

2D View
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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
O1	NZ	LYS- 19	2.52	155.74	H-Bond (Protein Donor)	false
O1	NZ	LYS- 19	2.52	0	Ionic (Protein Cationic)	false
O2	NZ	LYS- 19	2.98	0	Ionic (Protein Cationic)	false
CB	CZ3	TRP- 523	4.1	0	Hydrophobic	false
C16	CB	SER- 526	4.13	0	Hydrophobic	false
O1	NH1	ARG- 530	3.12	121.59	H-Bond (Protein Donor)	false
O1	CZ	ARG- 530	3.9	0	Ionic (Protein Cationic)	false
C12	CB	ARG- 530	4.07	0	Hydrophobic	false
N	O	TYR- 531	3.13	155.14	H-Bond (Ligand Donor)	false
O2	N	TYR- 531	2.94	172.22	H-Bond (Protein Donor)	false
C16	CG1	VAL- 532	3.54	0	Hydrophobic	false
C7	CZ2	TRP- 576	3.86	0	Hydrophobic	false
C11	CH2	TRP- 576	4.08	0	Hydrophobic	false