scPDB - 1kfl entry

Protein Data Bank Entry:

PDB ID : 1kfl

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2001-11-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive
ID:	AROG_ECOLI
AC:	P0AB91
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.5.1.54

Chains:

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

Ligand binding site composition:

B-Factor:	58.298
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.011	324.000

% Hydrophobic	% Polar
57.29	42.71
According to VolSite

Ligand :

HET Code:	PEP
Formula:	C3H2O6P
Molecular weight:	165.018 g/mol
DrugBank ID:	DB01819
Buried Surface Area:	60.44 %
Polar Surface area:	122.36 Å2

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

Mass center Coordinates

X	Y	Z
-9.6828	21.8003	116.476

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
O1P	NH1	ARG- 92	3.01	162.68	H-Bond (Protein Donor)	false
O1P	NH2	ARG- 92	3.46	137.12	H-Bond (Protein Donor)	false
O2P	NH2	ARG- 92	3.25	159.1	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 92	3.68	0	Ionic (Protein Cationic)	false
O2'	NZ	LYS- 186	3.04	150.94	H-Bond (Protein Donor)	false
O1P	NZ	LYS- 186	3.15	153.35	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 186	3.04	0	Ionic (Protein Cationic)	false
O1P	NZ	LYS- 186	3.15	0	Ionic (Protein Cationic)	false
O3P	NZ	LYS- 186	3.98	0	Ionic (Protein Cationic)	false
O1	CZ	ARG- 234	3.37	0	Ionic (Protein Cationic)	false
O2'	CZ	ARG- 234	3.76	0	Ionic (Protein Cationic)	false
O2'	NE	ARG- 234	3.15	148.8	H-Bond (Protein Donor)	false