scPDB - 3b78 entry

Protein Data Bank Entry:

PDB ID : 3b78

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-10-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Exotoxin A
ID:	TOXA_PSEAE
AC:	P11439
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	2.4.2.36

Chains:

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

Ligand binding site composition:

B-Factor:	39.586
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.447	702.000

% Hydrophobic	% Polar
47.60	52.40
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	61.6 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
6.2527	-5.99818	92.7961

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
O2B	NE2	HIS- 440	3.07	171.03	H-Bond (Protein Donor)	false
O7N	N	GLY- 441	2.92	161.13	H-Bond (Protein Donor)	false
N7N	O	GLY- 441	3.19	144.38	H-Bond (Ligand Donor)	false
O3B	OG1	THR- 442	3.47	155.76	H-Bond (Protein Donor)	false
O2B	OG1	THR- 442	2.61	137.6	H-Bond (Protein Donor)	false
C1B	CB	ALA- 446	4.04	0	Hydrophobic	false
N6A	OG	SER- 449	3.16	169.48	H-Bond (Ligand Donor)	false
C2B	CD1	ILE- 450	4.46	0	Hydrophobic	false
N6A	O	GLY- 454	2.99	139.18	H-Bond (Ligand Donor)	false
N1A	N	ARG- 456	2.9	167.4	H-Bond (Protein Donor)	false
C1B	CD	ARG- 458	4.29	0	Hydrophobic	false
C5B	CD	ARG- 458	4.45	0	Hydrophobic	false
DuAr	CZ	ARG- 458	3.77	160.9	Pi/Cation	false
C2D	CD2	TYR- 470	3.54	0	Hydrophobic	false
C5N	CB	TYR- 470	4.2	0	Hydrophobic	false
C4N	CB	ALA- 472	4.26	0	Hydrophobic	false
C5N	CD2	LEU- 477	4.07	0	Hydrophobic	false
C4D	CE1	TYR- 481	4.46	0	Hydrophobic	false
O2D	OE2	GLU- 546	2.92	169.24	H-Bond (Ligand Donor)	false
C5N	CB	GLU- 553	4.06	0	Hydrophobic	false