scPDB - 3ox4 entry

Protein Data Bank Entry:

PDB ID : 3ox4

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-09-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol dehydrogenase 2
ID:	ADH2_ZYMMO
AC:	P0DJA2
Organism:	Zymomonas mobilis subsp. mobilis
Reign:	Bacteria
TaxID:	264203
EC Number:	1.1.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	35.771
Number of residues:	47
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	FE2

Cavity properties

Ligandability	Volume (Å3)
0.744	1802.250

% Hydrophobic	% Polar
47.94	52.06
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	57.33 %
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
35.8672	-9.394	71.5924

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
O2B	OD2	ASP- 39	2.92	166.24	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 39	3.17	132.34	H-Bond (Ligand Donor)	false
C2B	CB	PHE- 41	4.46	0	Hydrophobic	false
O2N	N	GLY- 98	3.15	157.8	H-Bond (Protein Donor)	false
O5D	N	GLY- 98	2.91	126.39	H-Bond (Protein Donor)	false
O1A	N	SER- 99	3.26	150.4	H-Bond (Protein Donor)	false
O3D	OG	SER- 99	3.41	171.59	H-Bond (Ligand Donor)	false
N7A	OG1	THR- 138	2.68	158.41	H-Bond (Protein Donor)	false
N6A	O	THR- 138	3.24	143.97	H-Bond (Ligand Donor)	false
O2N	OG1	THR- 139	2.64	162.8	H-Bond (Protein Donor)	false
C3N	CD1	ILE- 151	4.43	0	Hydrophobic	false
C5B	CD1	LEU- 187	4.45	0	Hydrophobic	false
C1B	CD2	LEU- 187	3.97	0	Hydrophobic	false
C2D	CB	HIS- 277	4.02	0	Hydrophobic	false