scPDB - 3ju8 entry

Protein Data Bank Entry:

PDB ID : 3ju8

Resolution :1.820 Å

Experimental Method : X-ray

Deposition Date : 2009-09-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-succinylglutamate 5-semialdehyde dehydrogenase
ID:	ASTD_PSEAE
AC:	O50174
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	1.2.1.71

Chains:

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

Ligand binding site composition:

B-Factor:	31.589
Number of residues:	52
Including
Standard Amino Acids:	50
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.253	1080.000

% Hydrophobic	% Polar
47.81	52.19
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	65.73 %
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
-12.0037	27.6469	35.5976

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
C4B	CB	PHE- 143	4.11	0	Hydrophobic	false
C3B	CD2	PHE- 143	4.14	0	Hydrophobic	false
C1B	CD2	PHE- 143	3.78	0	Hydrophobic	false
O3B	O	GLY- 144	2.66	144.43	H-Bond (Ligand Donor)	false
O2N	N	TYR- 146	3.35	135.48	H-Bond (Protein Donor)	false
C5D	CE2	TYR- 146	3.86	0	Hydrophobic	false
C5N	CD1	LEU- 152	3.54	0	Hydrophobic	false
O2B	NZ	LYS- 170	2.78	147.18	H-Bond (Protein Donor)	false
C1B	CE1	PHE- 220	4.27	0	Hydrophobic	false
C4B	CE1	PHE- 220	3.63	0	Hydrophobic	false
C4N	CG2	THR- 221	3.51	0	Hydrophobic	false
O1A	OG	SER- 223	2.98	167.36	H-Bond (Protein Donor)	false
O1A	N	SER- 223	2.89	168.92	H-Bond (Protein Donor)	false
O3	N	SER- 223	3.17	123.12	H-Bond (Protein Donor)	false
O1A	OG1	THR- 226	3.18	138.59	H-Bond (Protein Donor)	false
C1B	CG2	THR- 226	4.44	0	Hydrophobic	false
N7N	O	MET- 246	2.61	160.98	H-Bond (Ligand Donor)	false
C3N	CB	CYS- 279	3.2	0	Hydrophobic	false
C5N	CB	CYS- 279	3.38	0	Hydrophobic	false
O2D	OE1	GLU- 377	2.58	144.15	H-Bond (Protein Donor)	false
C5D	CE1	PHE- 379	4.25	0	Hydrophobic	false
C4D	CZ	PHE- 379	4.26	0	Hydrophobic	false