scPDB - 2y5l entry

Protein Data Bank Entry:

PDB ID : 2y5l

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-01-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fructose-1,6-bisphosphatase 1
ID:	F16P1_HUMAN
AC:	P09467
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.3.11

Chains:

Chain Name:	Percentage of Residues within binding site
B	76 %
D	24 %

Ligand binding site composition:

B-Factor:	46.119
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.743	418.500

% Hydrophobic	% Polar
40.32	59.68
According to VolSite

Ligand :

HET Code:	RO8
Formula:	C10H7BrClN3O3S2
Molecular weight:	396.668 g/mol
DrugBank ID:	-
Buried Surface Area:	67.12 %
Polar Surface area:	121.3 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
16.4732	-2.71135	32.4111

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
CL	CG1	VAL- 17	3.41	0	Hydrophobic	false
S1	CG	MET- 18	4.5	0	Hydrophobic	false
BR6	CG	MET- 18	3.58	0	Hydrophobic	false
C19	CB	GLU- 20	4.14	0	Hydrophobic	false
BR6	CG	ARG- 22	4.23	0	Hydrophobic	false
C18	CB	ALA- 24	3.67	0	Hydrophobic	false
N7	O	GLY- 26	3.05	169.47	H-Bond (Ligand Donor)	false
O12	N	LEU- 30	2.77	129.89	H-Bond (Protein Donor)	false
C15	CB	LEU- 30	3.75	0	Hydrophobic	false
C17	CD2	LEU- 30	4.04	0	Hydrophobic	false
S1	CB	THR- 31	4.3	0	Hydrophobic	false
BR6	CG2	THR- 31	4	0	Hydrophobic	false
O11	OG1	THR- 31	2.59	174.23	H-Bond (Protein Donor)	false
O12	N	THR- 31	3.11	142.87	H-Bond (Protein Donor)	false
BR6	CG	GLN- 32	4.45	0	Hydrophobic	false
CL	CD1	LEU- 34	4.16	0	Hydrophobic	false
CL	SD	MET- 177	3.81	0	Hydrophobic	false