scPDB - 4p0g entry

Protein Data Bank Entry:

PDB ID : 4p0g

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2014-02-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Membrane-bound lytic murein transglycosylase F
ID:	MLTF_PSEAE
AC:	Q9HXN1
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.454
Number of residues:	33
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	3
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.057	492.750

% Hydrophobic	% Polar
28.77	71.23
According to VolSite

Ligand :

HET Code:	BLG
Formula:	C16H28N3O14S2
Molecular weight:	550.535 g/mol
DrugBank ID:	DB02595
Buried Surface Area:	55.17 %
Polar Surface area:	294.34 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	6
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-0.742114	-28.0871	-10.3493

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
N	OE1	GLU- 316	3.8	0	Ionic (Ligand Cationic)	false
O9	OE2	GLU- 316	2.6	155.63	H-Bond (Ligand Donor)	false
OS1	N	LYS- 326	3.06	127.38	H-Bond (Protein Donor)	false
C12	CG2	THR- 327	4.47	0	Hydrophobic	false
C8	CD2	LEU- 335	3.81	0	Hydrophobic	false
C1	CG2	THR- 336	4.37	0	Hydrophobic	false
O7	N	THR- 336	3.09	175.2	H-Bond (Protein Donor)	false
O7	OG1	THR- 336	3.36	157.28	H-Bond (Protein Donor)	false
O41	CZ	ARG- 338	3.98	0	Ionic (Protein Cationic)	false
C8	CG2	THR- 339	4.13	0	Hydrophobic	false
C3	CE2	TYR- 361	4.09	0	Hydrophobic	false
C8	CD2	TYR- 361	3.78	0	Hydrophobic	false
O3	OH	TYR- 361	2.64	151.02	H-Bond (Ligand Donor)	false
N2	O	TYR- 386	2.94	168.3	H-Bond (Ligand Donor)	false
C8	CZ	TYR- 386	3.44	0	Hydrophobic	false
C9	CE1	TYR- 386	3.9	0	Hydrophobic	false
O9	ND2	ASN- 387	3.18	151.63	H-Bond (Protein Donor)	false
OS2	CZ	ARG- 435	3.82	0	Ionic (Protein Cationic)	false
N3	OE1	GLU- 438	3.02	156.67	H-Bond (Ligand Donor)	false
O3	O	HOH- 889	2.93	154.93	H-Bond (Protein Donor)	false