scPDB - 4uwm entry

Protein Data Bank Entry:

PDB ID : 4uwm

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2014-08-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3,6-diketocamphane 1,6 monooxygenase
ID:	C16MO_PSEPU
AC:	D7UER1
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	1.14.13

Chains:

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

Ligand binding site composition:

B-Factor:	29.743
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.307	1323.000

% Hydrophobic	% Polar
44.64	55.36
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	51.96 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-28.8016	-6.51619	19.1281

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
N5	NE2	HIS- 10	2.82	159.86	H-Bond (Protein Donor)	false
N3	O	MET- 76	2.78	149.91	H-Bond (Ligand Donor)	false
C1'	CB	ALA- 111	4.49	0	Hydrophobic	false
O4'	OG1	THR- 201	3.43	163.41	H-Bond (Ligand Donor)	false
C8M	CZ	PHE- 203	3.64	0	Hydrophobic	false
C9	CB	PHE- 203	4.44	0	Hydrophobic	false
C2'	CB	PHE- 203	3.95	0	Hydrophobic	false
O2P	N	PHE- 203	3.13	144.58	H-Bond (Protein Donor)	false
O2P	N	SER- 204	3.29	137.62	H-Bond (Protein Donor)	false
O2P	OG	SER- 204	3.17	129.3	H-Bond (Protein Donor)	false
O3P	OG	SER- 204	2.97	158.96	H-Bond (Protein Donor)	false
O2P	OG	SER- 207	2.54	164.97	H-Bond (Protein Donor)	false
O1P	N	SER- 209	3.16	140.06	H-Bond (Protein Donor)	false
O1P	OG	SER- 209	2.54	161.59	H-Bond (Protein Donor)	false
C6	CG1	ILE- 223	4.09	0	Hydrophobic	false
C7M	CG2	ILE- 223	4.34	0	Hydrophobic	false
C7M	CZ2	TRP- 289	4.31	0	Hydrophobic	false
C8M	CE	MET- 294	3.43	0	Hydrophobic	false