scPDB - 1a72 entry

Protein Data Bank Entry:

PDB ID : 1a72

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 1998-03-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol dehydrogenase E chain
ID:	ADH1E_HORSE
AC:	P00327
Organism:	Equus caballus
Reign:	Eukaryota
TaxID:	9796
EC Number:	1.1.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	16.847
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.082	995.625

% Hydrophobic	% Polar
44.41	55.59
According to VolSite

Ligand :

HET Code:	PAD
Formula:	C21H25N7O14P2
Molecular weight:	661.409 g/mol
DrugBank ID:	DB04071
Buried Surface Area:	55.75 %
Polar Surface area:	352.55 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
12.2782	7.55361	29.3567

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
C4N	SG	CYS- 46	4.09	0	Hydrophobic	false
C5N	CG2	THR- 178	3.49	0	Hydrophobic	false
O1N	N	ALA- 203	3.3	157	H-Bond (Protein Donor)	false
C1D	CB	ALA- 203	4.42	0	Hydrophobic	false
C5N	CB	ALA- 203	3.87	0	Hydrophobic	false
O3B	OD2	ASP- 223	2.74	143.53	H-Bond (Ligand Donor)	false
O3B	OD1	ASP- 223	3.08	141.08	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 223	2.52	172.56	H-Bond (Ligand Donor)	false
N3A	N	ILE- 224	3.47	138	H-Bond (Protein Donor)	false
C5B	CG2	ILE- 269	4.33	0	Hydrophobic	false
C1B	CG2	ILE- 269	4.37	0	Hydrophobic	false
O3D	O	ILE- 269	2.73	167.62	H-Bond (Ligand Donor)	false
C6N	CG1	VAL- 292	4.16	0	Hydrophobic	false
O7N	NH1	ARG- 369	3.2	127.34	H-Bond (Protein Donor)	false
O7N	NH2	ARG- 369	2.73	145.11	H-Bond (Protein Donor)	false
O2D	O	HOH- 456	3.19	169.66	H-Bond (Ligand Donor)	false