scPDB - 2jjk entry

Protein Data Bank Entry:

PDB ID : 2jjk

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-04-09

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	50 %
D	50 %

Ligand binding site composition:

B-Factor:	28.780
Number of residues:	47
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.411	327.375

% Hydrophobic	% Polar
58.76	41.24
According to VolSite

Ligand :

HET Code:	R15
Formula:	C21H26Cl2N4O6S2
Molecular weight:	565.490 g/mol
DrugBank ID:	-
Buried Surface Area:	71.79 %
Polar Surface area:	167.29 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
27.7103	3.25257	40.7565

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
C17	CG1	VAL- 17	4.46	0	Hydrophobic	false
CL25	CG1	VAL- 17	3.48	0	Hydrophobic	false
CL26	CG1	VAL- 17	3.44	0	Hydrophobic	false
C45	CE	MET- 18	4.07	0	Hydrophobic	false
C48	CE	MET- 18	3.53	0	Hydrophobic	false
C51	CE	MET- 18	3.44	0	Hydrophobic	false
C57	CE	MET- 18	3.7	0	Hydrophobic	false
C41	CB	GLU- 20	4	0	Hydrophobic	false
C43	CB	GLU- 20	3.9	0	Hydrophobic	false
C48	CG	ARG- 22	4.27	0	Hydrophobic	false
C51	CG	ARG- 22	3.79	0	Hydrophobic	false
C31	CB	ALA- 24	3.8	0	Hydrophobic	false
C33	CB	ALA- 24	3.6	0	Hydrophobic	false
N21	O	GLY- 26	3.17	135.07	H-Bond (Ligand Donor)	false
N22	O	GLY- 26	2.96	151.03	H-Bond (Ligand Donor)	false
C10	CB	LEU- 30	3.92	0	Hydrophobic	false
CL26	CD2	LEU- 30	4.29	0	Hydrophobic	false
C15	CB	LEU- 30	3.79	0	Hydrophobic	false
C23	CD2	LEU- 30	3.74	0	Hydrophobic	false
C23	CD2	LEU- 30	3.74	0	Hydrophobic	false
C17	CD2	LEU- 30	3.7	0	Hydrophobic	false
O12	N	LEU- 30	3.07	122.79	H-Bond (Protein Donor)	false
O11	N	THR- 31	2.97	157.75	H-Bond (Protein Donor)	false
O12	N	THR- 31	2.96	168.38	H-Bond (Protein Donor)	false
O12	OG1	THR- 31	3.3	120.95	H-Bond (Protein Donor)	false
O20	OG1	THR- 31	2.6	158.02	H-Bond (Protein Donor)	false
CL25	CD1	LEU- 34	3.86	0	Hydrophobic	false
CL26	CD1	LEU- 34	4.14	0	Hydrophobic	false
CL25	SD	MET- 177	3.82	0	Hydrophobic	false
CL26	SD	MET- 177	3.7	0	Hydrophobic	false
C41	SD	MET- 177	4.41	0	Hydrophobic	false
O14	O	HOH- 2303	2.66	179.95	H-Bond (Protein Donor)	false