scPDB - 3gx9 entry

Protein Data Bank Entry:

PDB ID : 3gx9

Resolution :2.280 Å

Experimental Method : X-ray

Deposition Date : 2009-04-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Morphinone reductase
ID:	Q51990_PSEPU
AC:	Q51990
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.309
Number of residues:	22
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	FMN
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.940	550.125

% Hydrophobic	% Polar
59.51	40.49
According to VolSite

Ligand :

HET Code:	TXD
Formula:	C21H30N7O14P2
Molecular weight:	666.449 g/mol
DrugBank ID:	-
Buried Surface Area:	39.76 %
Polar Surface area:	344.1 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	7
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
5.30212	52.713	17.1157

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
C2'	CG2	THR- 32	4.17	0	Hydrophobic	false
C4'	CE1	TYR- 72	3.46	0	Hydrophobic	false
C1'	CD1	TYR- 72	3.89	0	Hydrophobic	false
C1'	CB	PHE- 137	3.44	0	Hydrophobic	false
DuAr	DuAr	PHE- 137	3.39	0	Aromatic Face/Face	false
C5'	CD2	LEU- 147	4.14	0	Hydrophobic	false
O3	OH	TYR- 356	3.13	120.41	H-Bond (Protein Donor)	false
C3'	CE1	TYR- 356	3.37	0	Hydrophobic	false
C2'	CD1	TYR- 356	3.57	0	Hydrophobic	false
C1'	CG	TYR- 356	4.41	0	Hydrophobic	false