scPDB - 3a29 entry

Protein Data Bank Entry:

PDB ID : 3a29

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2009-05-08

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	100 %

Ligand binding site composition:

B-Factor:	24.839
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.268	307.125

% Hydrophobic	% Polar
49.45	50.55
According to VolSite

Ligand :

HET Code:	2T0
Formula:	C11H9N2O4PS
Molecular weight:	296.239 g/mol
DrugBank ID:	-
Buried Surface Area:	64.57 %
Polar Surface area:	149.38 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
35.5525	2.73095	35.3213

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
S11	CB	GLU- 20	3.65	0	Hydrophobic	false
C21	CB	ALA- 24	4.14	0	Hydrophobic	false
C4	CB	ALA- 24	3.49	0	Hydrophobic	false
O27	OG1	THR- 27	2.61	163.63	H-Bond (Protein Donor)	false
O27	N	THR- 27	2.59	151.05	H-Bond (Protein Donor)	false
O26	N	GLY- 28	2.73	150.75	H-Bond (Protein Donor)	false
C6	CB	LEU- 30	3.95	0	Hydrophobic	false
S11	CD2	LEU- 30	4.06	0	Hydrophobic	false
C20	CD2	LEU- 30	4.1	0	Hydrophobic	false
C52	CD2	LEU- 30	3.63	0	Hydrophobic	false
O28	N	LEU- 30	3.09	162.06	H-Bond (Protein Donor)	false
N14	OG1	THR- 31	2.82	153.17	H-Bond (Ligand Donor)	false
S11	CD1	LEU- 34	4.3	0	Hydrophobic	false
O27	NZ	LYS- 112	2.77	166.47	H-Bond (Protein Donor)	false
O27	NZ	LYS- 112	2.77	0	Ionic (Protein Cationic)	false
O28	NZ	LYS- 112	3.85	0	Ionic (Protein Cationic)	false
O28	OH	TYR- 113	2.67	171.84	H-Bond (Protein Donor)	false
S11	SD	MET- 177	3.55	0	Hydrophobic	false
C20	SD	MET- 177	3.85	0	Hydrophobic	false