scPDB - 1llu entry

Protein Data Bank Entry:

PDB ID : 1llu

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2002-04-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol dehydrogenase
ID:	Q9HTD9_PSEAE
AC:	Q9HTD9
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
G	4 %
H	96 %

Ligand binding site composition:

B-Factor:	37.149
Number of residues:	56
Including
Standard Amino Acids:	52
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.376	779.625

% Hydrophobic	% Polar
53.68	46.32
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	73.08 %
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
4.30145	-7.19961	27.8025

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
C6N	SG	CYS- 44	3.63	0	Hydrophobic	false
O2A	ND1	HIS- 45	3.3	135.2	H-Bond (Protein Donor)	false
C5D	CB	HIS- 45	3.56	0	Hydrophobic	false
O2D	NE2	HIS- 49	3.18	151.89	H-Bond (Ligand Donor)	false
C4N	SG	CYS- 154	3.75	0	Hydrophobic	false
C4N	CG2	THR- 158	3.54	0	Hydrophobic	false
O1A	N	GLY- 181	2.97	160.6	H-Bond (Protein Donor)	false
O1N	N	LEU- 182	2.59	159.49	H-Bond (Protein Donor)	false
C6N	CD1	LEU- 182	3.83	0	Hydrophobic	false
C5N	CD2	LEU- 182	3.4	0	Hydrophobic	false
O3B	OD2	ASP- 201	3.18	176.46	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 201	3.26	142.9	H-Bond (Ligand Donor)	false
O3B	NZ	LYS- 206	2.94	153.19	H-Bond (Protein Donor)	false
C3B	CD	LYS- 206	4.32	0	Hydrophobic	false
C5B	CG2	THR- 243	4.25	0	Hydrophobic	false
C5B	CG2	VAL- 245	4.3	0	Hydrophobic	false
C3D	CG2	VAL- 245	3.84	0	Hydrophobic	false
N6A	OG	SER- 246	3.43	130.47	H-Bond (Ligand Donor)	false
N7N	O	VAL- 266	2.73	170.2	H-Bond (Ligand Donor)	false
O3D	N	LEU- 268	2.76	162.31	H-Bond (Protein Donor)	false
C2D	CB	LEU- 268	4.33	0	Hydrophobic	false
C1D	CD1	LEU- 268	4.44	0	Hydrophobic	false
N7N	O	SER- 290	3.04	152.9	H-Bond (Ligand Donor)	false
O7N	N	VAL- 292	2.7	169.04	H-Bond (Protein Donor)	false
C4N	CG1	VAL- 292	4.46	0	Hydrophobic	false
N6A	O	HOH- 1064	3.09	146.05	H-Bond (Ligand Donor)	false