scPDB - 1b16 entry

Protein Data Bank Entry:

PDB ID : 1b16

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 1998-11-25

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:	ADH_DROLE
AC:	P10807
Organism:	Drosophila lebanonensis
Reign:	Eukaryota
TaxID:	7225
EC Number:	1.1.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	2 %
B	98 %

Ligand binding site composition:

B-Factor:	12.324
Number of residues:	50
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.883	671.625

% Hydrophobic	% Polar
49.25	50.75
According to VolSite

Ligand :

HET Code:	NAQ
Formula:	C26H34N7O15P2
Molecular weight:	746.534 g/mol
DrugBank ID:	DB04421
Buried Surface Area:	75.99 %
Polar Surface area:	360.61 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
16.0282	3.6234	30.4965

Binding mode :

What is Poseview ?

2D View
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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
C1'	CB	ALA- 12	3.45	0	Hydrophobic	false
C4'	CB	ALA- 12	3.84	0	Hydrophobic	false
O2A	N	GLY- 16	2.92	170.66	H-Bond (Protein Donor)	false
O2N	N	ILE- 17	2.94	153.31	H-Bond (Protein Donor)	false
C5B	CD1	ILE- 17	4.29	0	Hydrophobic	false
O3'	OD1	ASP- 37	3.32	137.67	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 37	2.85	143.49	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 37	2.65	152.85	H-Bond (Ligand Donor)	false
N6A	OD1	ASP- 63	3.06	156.44	H-Bond (Ligand Donor)	false
N1A	N	VAL- 64	3.1	170.2	H-Bond (Protein Donor)	false
O4'	N	GLY- 93	3.42	166.29	H-Bond (Protein Donor)	false
C1P	CD2	LEU- 95	3.87	0	Hydrophobic	false
C4B	CG2	ILE- 136	3.87	0	Hydrophobic	false
C1B	CG2	ILE- 136	4.02	0	Hydrophobic	false
OP	OG	SER- 138	2.51	147.95	H-Bond (Protein Donor)	false
C5P	CG2	VAL- 139	3.48	0	Hydrophobic	false
C5P	CG2	THR- 140	4.16	0	Hydrophobic	false
C1P	CD1	ILE- 145	3.52	0	Hydrophobic	false
O2B	OH	TYR- 151	2.74	165.63	H-Bond (Ligand Donor)	false
OP	OH	TYR- 151	2.55	160.67	H-Bond (Protein Donor)	false
C2P	CZ	TYR- 151	3.93	0	Hydrophobic	false
C1P	CE2	TYR- 151	4.06	0	Hydrophobic	false
O3B	NZ	LYS- 155	2.95	150.28	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 155	3.08	125.88	H-Bond (Protein Donor)	false
C4N	CB	PRO- 181	3.87	0	Hydrophobic	false
C1P	CD1	ILE- 183	4.19	0	Hydrophobic	false
C5P	CD1	ILE- 183	3.62	0	Hydrophobic	false
O7N	N	THR- 184	2.89	146.72	H-Bond (Protein Donor)	false
N7N	O	THR- 184	3.36	140.43	H-Bond (Ligand Donor)	false
O1N	OG1	THR- 186	2.71	161.57	H-Bond (Protein Donor)	false
C2B	CD2	LEU- 188	3.94	0	Hydrophobic	false
C2P	CD2	LEU- 188	3.8	0	Hydrophobic	false
C1P	CG1	VAL- 189	3.85	0	Hydrophobic	false
C1P	CD2	LEU- 206	4.48	0	Hydrophobic	false