scPDB - 1p0f entry

Protein Data Bank Entry:

PDB ID : 1p0f

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2003-04-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NADP-dependent alcohol dehydrogenase
ID:	ADH8_PELPE
AC:	O57380
Organism:	Pelophylax perezi
Reign:	Eukaryota
TaxID:	8403
EC Number:	1.1.1.2

Chains:

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

Ligand binding site composition:

B-Factor:	25.902
Number of residues:	58
Including
Standard Amino Acids:	54
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.190	1566.000

% Hydrophobic	% Polar
48.28	51.72
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	62.38 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-15.1499	36.8949	64.8528

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
O2A	O	HOH- 84	2.86	172.28	H-Bond (Protein Donor)	false
O1N	O	HOH- 85	2.74	179.95	H-Bond (Protein Donor)	false
C5N	SG	CYS- 2046	3.67	0	Hydrophobic	false
O2N	N	GLY- 2047	2.8	154.81	H-Bond (Protein Donor)	false
C2D	CB	SER- 2048	4.43	0	Hydrophobic	false
O2D	OG	SER- 2048	2.69	161.47	H-Bond (Protein Donor)	false
C5N	SG	CYS- 2173	3.41	0	Hydrophobic	false
C4N	CG2	THR- 2177	3.54	0	Hydrophobic	false
O1X	N	LEU- 2199	2.89	153.08	H-Bond (Protein Donor)	false
O2A	N	GLY- 2201	3.44	167.12	H-Bond (Protein Donor)	false
O1N	N	VAL- 2202	2.88	162.44	H-Bond (Protein Donor)	false
C5D	CG2	VAL- 2202	4.04	0	Hydrophobic	false
C5N	CG2	VAL- 2202	4.06	0	Hydrophobic	false
O2X	N	THR- 2223	2.95	176.87	H-Bond (Protein Donor)	false
O2X	OG1	THR- 2223	3.09	176.97	H-Bond (Protein Donor)	false
O3X	NZ	LYS- 2227	2.94	178.75	H-Bond (Protein Donor)	false
O3X	NZ	LYS- 2227	2.94	0	Ionic (Protein Cationic)	false
C1B	CB	ALA- 2268	3.78	0	Hydrophobic	false
N7N	O	LEU- 2291	3.19	163.76	H-Bond (Ligand Donor)	false
N7N	O	SER- 2316	2.98	155.19	H-Bond (Ligand Donor)	false
O7N	N	PHE- 2318	2.84	156.34	H-Bond (Protein Donor)	false
O2N	CZ	ARG- 2367	3.62	0	Ionic (Protein Cationic)	false
O2N	NH1	ARG- 2367	2.82	165.51	H-Bond (Protein Donor)	false