scPDB - 2r0p entry

Protein Data Bank Entry:

PDB ID : 2r0p

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2007-08-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative FAD-monooxygenase
ID:	Q8KI25_NOCAE
AC:	Q8KI25
Organism:	Lechevalieria aerocolonigenes
Reign:	Bacteria
TaxID:	68170
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	62.752
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.310	725.625

% Hydrophobic	% Polar
58.60	41.40
According to VolSite

Ligand :

HET Code:	K2C
Formula:	C20H13N3O
Molecular weight:	311.337 g/mol
DrugBank ID:	DB08036
Buried Surface Area:	58.63 %
Polar Surface area:	60.68 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	3
Rings:	6
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
12.4933	-25.9055	15.06

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- 49	4.16	0	Hydrophobic	false
C3	CB	THR- 49	3.55	0	Hydrophobic	false
C4	CZ	PHE- 216	3.49	0	Hydrophobic	false
C20	CG	PRO- 228	4	0	Hydrophobic	false
C8	CG	PRO- 228	3.97	0	Hydrophobic	false
C22	CG	PRO- 303	4.01	0	Hydrophobic	false
C23	CB	PRO- 303	4.01	0	Hydrophobic	false
C10	CD1	LEU- 358	3.63	0	Hydrophobic	false
C11	CB	THR- 361	3.92	0	Hydrophobic	false
N12	OE1	GLU- 396	2.99	137.68	H-Bond (Ligand Donor)	false
N13	OE1	GLU- 396	2.69	147.31	H-Bond (Ligand Donor)	false
N6	O4	FAD- 1184	3.24	175.52	H-Bond (Ligand Donor)	false
O24	N3	FAD- 1184	3.23	172	H-Bond (Protein Donor)	false