scPDB - 3qj5 entry

Protein Data Bank Entry:

PDB ID : 3qj5

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-01-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol dehydrogenase class-3
ID:	ADHX_HUMAN
AC:	P11766
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	88 %
B	12 %

Ligand binding site composition:

B-Factor:	20.631
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:	NAD
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.069	999.000

% Hydrophobic	% Polar
47.97	52.03
According to VolSite

Ligand :

HET Code:	022
Formula:	C24H21N4O3
Molecular weight:	413.449 g/mol
DrugBank ID:	DB12206
Buried Surface Area:	62.96 %
Polar Surface area:	105.97 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
53.6762	24.3752	-0.255419

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
C64	CD2	TYR- 92	3.71	0	Hydrophobic	false
C64	CG1	ILE- 93	3.9	0	Hydrophobic	false
C37	CD2	LEU- 109	3.96	0	Hydrophobic	false
O41	NE2	GLN- 111	2.73	124.5	H-Bond (Protein Donor)	false
O43	NE	ARG- 114	3.32	154.34	H-Bond (Protein Donor)	false
O59	NE2	GLN- 117	2.94	166.42	H-Bond (Protein Donor)	false
C11	CE	MET- 140	4.34	0	Hydrophobic	false
O41	NZ	LYS- 283	3.41	130.5	H-Bond (Protein Donor)	false
O43	NZ	LYS- 283	2.57	171.93	H-Bond (Protein Donor)	false
O41	NZ	LYS- 283	3.41	0	Ionic (Protein Cationic)	false
O43	NZ	LYS- 283	2.57	0	Ionic (Protein Cationic)	false
C17	CG2	VAL- 293	3.99	0	Hydrophobic	false
C35	CE1	PHE- 305	4.33	0	Hydrophobic	false
C35	CG2	THR- 309	4.2	0	Hydrophobic	false
N5	ZN	ZN- 376	2.05	0	Metal Acceptor	false
DuAr	ZN	ZN- 376	3.19	88.98	Pi/Cation	false
N62	O	HOH- 601	3	171.22	H-Bond (Ligand Donor)	false