scPDB - 2pc4 entry

Protein Data Bank Entry:

PDB ID : 2pc4

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2007-03-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fructose-bisphosphate aldolase
ID:	ALF_PLAFA
AC:	P14223
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	4.1.2.13

Chains:

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

Ligand binding site composition:

B-Factor:	69.072
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.360	783.000

% Hydrophobic	% Polar
39.66	60.34
According to VolSite

Ligand :

HET Code:	ASP_TRP_ASN
Formula:	C19H22N5O7
Molecular weight:	432.407 g/mol
DrugBank ID:	-
Buried Surface Area:	32.35 %
Polar Surface area:	224.97 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	5
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
5.5021	-23.2052	-4.47194

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
NE1	OE2	GLU- 40	3.23	152.8	H-Bond (Ligand Donor)	false
CE2	CG	GLU- 40	4.31	0	Hydrophobic	false
CZ2	CG	ARG- 48	4.16	0	Hydrophobic	false
CD2	CD	ARG- 48	3.68	0	Hydrophobic	false
O	CZ	ARG- 153	3.8	0	Ionic (Protein Cationic)	false
CB	CD	ARG- 153	4.44	0	Hydrophobic	false
CB	CD	ARG- 309	4.4	0	Hydrophobic	false
CE3	CG	ARG- 309	3.4	0	Hydrophobic	false
CD2	CB	ARG- 309	3.57	0	Hydrophobic	false
CH2	CB	GLN- 312	3.89	0	Hydrophobic	false