scPDB - 3hy3 entry

Protein Data Bank Entry:

PDB ID : 3hy3

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-06-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	5-formyltetrahydrofolate cyclo-ligase
ID:	MTHFS_HUMAN
AC:	P49914
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	6.3.3.2

Chains:

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

Ligand binding site composition:

B-Factor:	22.758
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.171	300.375

% Hydrophobic	% Polar
67.42	32.58
According to VolSite

Ligand :

HET Code:	10F
Formula:	C20H28N7O7
Molecular weight:	478.479 g/mol
DrugBank ID:	-
Buried Surface Area:	55.79 %
Polar Surface area:	228.61 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	7
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
6.55438	16.2117	-9.91621

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
OE1	NZ	LYS- 18	3.65	0	Ionic (Protein Cationic)	false
NA2	OE2	GLU- 61	3.7	0	Ionic (Ligand Cationic)	false
NA2	OE1	GLU- 61	2.87	0	Ionic (Ligand Cationic)	false
N3	OE2	GLU- 61	2.56	0	Ionic (Ligand Cationic)	false
N3	OE1	GLU- 61	3.35	0	Ionic (Ligand Cationic)	false
NA2	OE1	GLU- 61	2.87	170.59	H-Bond (Ligand Donor)	false
N3	OE2	GLU- 61	2.56	121.22	H-Bond (Ligand Donor)	false
C15	CZ	TYR- 83	3.35	0	Hydrophobic	false
CG	CH2	TRP- 109	3.9	0	Hydrophobic	false
C13	CZ2	TRP- 109	3.16	0	Hydrophobic	false
O4	NE	ARG- 148	2.96	160.67	H-Bond (Protein Donor)	false
C11	CB	ARG- 148	4.28	0	Hydrophobic	false
C12	CD	ARG- 148	3.85	0	Hydrophobic	false
O	N	LYS- 150	2.71	122.35	H-Bond (Protein Donor)	false
C16	CB	LYS- 150	3.84	0	Hydrophobic	false
O4	OH	TYR- 152	2.89	158.28	H-Bond (Ligand Donor)	false
C15	CE2	TYR- 152	3.29	0	Hydrophobic	false