scPDB - 4nv1 entry

Protein Data Bank Entry:

PDB ID : 4nv1

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2013-12-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Formyl transferase
ID:	Q5NF01_FRATT
AC:	Q5NF01
Organism:	Francisella tularensis subsp. tularensis
Reign:	Bacteria
TaxID:	177416
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	37.744
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.189	1130.625

% Hydrophobic	% Polar
40.90	59.10
According to VolSite

Ligand :

HET Code:	4TG
Formula:	C17H25N3O15P2
Molecular weight:	573.339 g/mol
DrugBank ID:	-
Buried Surface Area:	51.3 %
Polar Surface area:	285.22 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	5
Rings:	3
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-8.2907	7.04111	6.76092

Binding mode :

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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
O2B	ND2	ASN- 10	3	172.03	H-Bond (Protein Donor)	false
C1Q	CB	HIS- 73	4.17	0	Hydrophobic	false
C3Q	CG	LYS- 75	4.31	0	Hydrophobic	false
C2Q	CD	LYS- 75	3.66	0	Hydrophobic	false
C3Q	CH2	TRP- 102	4.01	0	Hydrophobic	false
C5M	CZ	PHE- 103	4.27	0	Hydrophobic	false
C3'	CD2	PHE- 103	3.63	0	Hydrophobic	false
O3'	NE2	GLN- 105	2.93	172.63	H-Bond (Protein Donor)	false
C5'	CZ	TYR- 149	3.6	0	Hydrophobic	false
C4'	CE1	TYR- 149	3.89	0	Hydrophobic	false
C1'	CB	HIS- 215	4.36	0	Hydrophobic	false
C1'	CD1	TYR- 218	3.8	0	Hydrophobic	false
C5M	CE2	TYR- 218	3.76	0	Hydrophobic	false
N3	OD1	ASN- 220	2.82	174.81	H-Bond (Ligand Donor)	false
O2	ND2	ASN- 220	3.25	132.82	H-Bond (Protein Donor)	false