scPDB - 4emj entry

Protein Data Bank Entry:

PDB ID : 4emj

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-04-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Toluene 1,2-dioxygenase system ferredoxin--NAD(+) reductase component
ID:	TODA_PSEP1
AC:	A5W4E9
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	351746
EC Number:	1.18.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	12.327
Number of residues:	60
Including
Standard Amino Acids:	55
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.232	1360.125

% Hydrophobic	% Polar
41.69	58.31
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	74.06 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
31.4275	6.87662	-8.14674

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
C4'	CG1	VAL- 12	4.14	0	Hydrophobic	false
O1P	N	GLY- 13	2.99	138.14	H-Bond (Protein Donor)	false
O2B	OD1	ASP- 35	2.79	152.92	H-Bond (Ligand Donor)	false
O1A	NE	ARG- 43	3.09	151.21	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 43	3.77	0	Ionic (Protein Cationic)	false
O2A	CZ	ARG- 43	3.87	0	Ionic (Protein Cationic)	false
C8	CG	ARG- 43	4.11	0	Hydrophobic	false
C9A	CG	PRO- 44	4.48	0	Hydrophobic	false
C7M	CB	LEU- 46	4.29	0	Hydrophobic	false
C7M	CB	SER- 47	3.82	0	Hydrophobic	false
O4	NZ	LYS- 48	3.19	146	H-Bond (Protein Donor)	false
N5	NZ	LYS- 48	3.35	135.65	H-Bond (Protein Donor)	false
N6A	O	VAL- 80	3.02	162.92	H-Bond (Ligand Donor)	false
N1A	N	VAL- 80	3.01	168.83	H-Bond (Protein Donor)	false
C7M	CD2	LEU- 127	4.23	0	Hydrophobic	false
O2A	NH2	ARG- 128	2.77	148.62	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 128	3.8	0	Ionic (Protein Cationic)	false
C8M	CD	ARG- 128	3.85	0	Hydrophobic	false
C8	CD1	ILE- 154	4.45	0	Hydrophobic	false
C6	CD1	ILE- 154	3.74	0	Hydrophobic	false
O3'	OD2	ASP- 275	3.31	142.49	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 275	2.96	157.41	H-Bond (Ligand Donor)	false
C5'	CB	ASP- 275	4.35	0	Hydrophobic	false
O2P	N	ASP- 275	3.01	156.84	H-Bond (Protein Donor)	false
N1	N	TYR- 292	3.3	145.93	H-Bond (Protein Donor)	false
O2	N	TYR- 292	3.14	153.86	H-Bond (Protein Donor)	false
C5'	CB	ALA- 295	4.23	0	Hydrophobic	false
O2	O	HOH- 609	2.55	179.96	H-Bond (Protein Donor)	false
O3B	O	HOH- 610	3.12	179.94	H-Bond (Protein Donor)	false
O2P	O	HOH- 654	2.73	179.98	H-Bond (Protein Donor)	false