scPDB - 3kc1 entry

Protein Data Bank Entry:

PDB ID : 3kc1

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2009-10-20

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
A	100 %

Ligand binding site composition:

B-Factor:	27.388
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.490	388.125

% Hydrophobic	% Polar
53.04	46.96
According to VolSite

Ligand :

HET Code:	2T6
Formula:	C12H9N2O5PS
Molecular weight:	324.249 g/mol
DrugBank ID:	-
Buried Surface Area:	61.64 %
Polar Surface area:	166.45 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:	4

Mass center Coordinates

X	Y	Z
19.621	59.5007	17.0635

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
S10	CG1	VAL- 17	4.07	0	Hydrophobic	false
S10	CB	GLU- 20	3.77	0	Hydrophobic	false
C14	CB	ALA- 24	4.43	0	Hydrophobic	false
C3	CB	ALA- 24	3.54	0	Hydrophobic	false
O20	N	THR- 27	2.86	164.81	H-Bond (Protein Donor)	false
O15	N	GLY- 28	2.7	153.74	H-Bond (Protein Donor)	false
S10	CD2	LEU- 30	4.25	0	Hydrophobic	false
C1	CD2	LEU- 30	4.09	0	Hydrophobic	false
C2	CD2	LEU- 30	3.62	0	Hydrophobic	false
O21	N	LEU- 30	2.96	165.69	H-Bond (Protein Donor)	false
S10	CD1	LEU- 34	4.25	0	Hydrophobic	false
O20	NZ	LYS- 112	2.78	165.51	H-Bond (Protein Donor)	false
O20	NZ	LYS- 112	2.78	0	Ionic (Protein Cationic)	false
O21	NZ	LYS- 112	3.51	0	Ionic (Protein Cationic)	false
O21	OH	TYR- 113	2.62	169.29	H-Bond (Protein Donor)	false
C7	SD	MET- 177	3.82	0	Hydrophobic	false
S10	SD	MET- 177	3.72	0	Hydrophobic	false