scPDB - 4f07 entry

Protein Data Bank Entry:

PDB ID : 4f07

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-05-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Styrene monooxygenase component 2
ID:	O33495_9PSED
AC:	O33495
Organism:	Pseudomonas sp. Y2
Reign:	Bacteria
TaxID:	198931
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
I	11 %
J	24 %
K	65 %

Ligand binding site composition:

B-Factor:	9.811
Number of residues:	46
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.423	2116.125

% Hydrophobic	% Polar
41.47	58.53
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	62.46 %
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
114.161	10.0712	37.8037

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
C7M	CD1	ILE- 27	4.21	0	Hydrophobic	false
O1P	NE2	HIS- 40	2.68	149.94	H-Bond (Protein Donor)	false
C2'	CE	MET- 42	4.1	0	Hydrophobic	false
C5'	CG	MET- 42	3.34	0	Hydrophobic	false
C9	CB	THR- 43	4.43	0	Hydrophobic	false
C7	CG2	THR- 43	4.18	0	Hydrophobic	false
O2'	O	THR- 43	2.52	161.3	H-Bond (Ligand Donor)	false
O4	N	ASN- 45	3.35	144.76	H-Bond (Protein Donor)	false
N5	N	ASN- 45	3.12	139.72	H-Bond (Protein Donor)	false
C6	CB	ASN- 45	3.91	0	Hydrophobic	false
O4	N	SER- 46	3.21	133.95	H-Bond (Protein Donor)	false
O4	OG	SER- 46	2.7	160.99	H-Bond (Protein Donor)	false
N6A	OG	SER- 49	3.23	135.95	H-Bond (Ligand Donor)	false
N1A	OG	SER- 49	2.86	178.35	H-Bond (Protein Donor)	false
C2B	CD1	LEU- 52	3.51	0	Hydrophobic	false
N3	O	SER- 60	2.79	172.2	H-Bond (Ligand Donor)	false
O2	N	LYS- 62	2.97	164.73	H-Bond (Protein Donor)	false
O2A	N	ARG- 65	3.39	146.39	H-Bond (Protein Donor)	false
O3P	N	ARG- 65	3.39	151.99	H-Bond (Protein Donor)	false
O1P	N	MET- 66	2.92	150.94	H-Bond (Protein Donor)	false
C3'	CB	SER- 93	4.27	0	Hydrophobic	false
C8M	CB	SER- 93	3.94	0	Hydrophobic	false
C8M	CB	ARG- 95	4.16	0	Hydrophobic	false
C7M	CE1	PHE- 157	4.06	0	Hydrophobic	false