scPDB - 4fwn entry

Protein Data Bank Entry:

PDB ID : 4fwn

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2012-07-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Propionate kinase
ID:	TDCD_SALTY
AC:	O06961
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.987
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.481	529.875

% Hydrophobic	% Polar
45.22	54.78
According to VolSite

Ligand :

HET Code:	AQP
Formula:	C10H12N5O16P4
Molecular weight:	582.121 g/mol
DrugBank ID:	-
Buried Surface Area:	47.8 %
Polar Surface area:	379.05 Å2

Number of
H-Bond Acceptors:	20
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
18.3692	-42.2064	-10.8835

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
O2G	NE2	HIS- 175	3.2	136.55	H-Bond (Protein Donor)	false
O2D	NE2	HIS- 175	2.65	128.48	H-Bond (Protein Donor)	false
O2G	NE2	HIS- 203	2.76	171.22	H-Bond (Protein Donor)	false
O2B	ND2	ASN- 206	3.1	164.28	H-Bond (Protein Donor)	false
O3'	OD1	ASN- 206	3.47	153.88	H-Bond (Ligand Donor)	false
O1G	N	GLY- 207	2.73	174.85	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 278	3.3	146.45	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 278	3.02	132.01	H-Bond (Ligand Donor)	false
O3'	N	LEU- 279	3.41	177.9	H-Bond (Protein Donor)	false
C2'	CB	LEU- 279	4.35	0	Hydrophobic	false
O2'	N	ARG- 280	2.96	158.22	H-Bond (Protein Donor)	false
O1A	N	GLY- 326	2.99	141.32	H-Bond (Protein Donor)	false
C1'	CG1	ILE- 327	3.79	0	Hydrophobic	false
C4'	CG1	ILE- 327	3.89	0	Hydrophobic	false