scPDB - 4aos entry

Protein Data Bank Entry:

PDB ID : 4aos

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-03-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Steroid monooxygenase
ID:	O50641_RHORH
AC:	O50641
Organism:	Rhodococcus rhodochrous
Reign:	Bacteria
TaxID:	1829
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	37.331
Number of residues:	67
Including
Standard Amino Acids:	60
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.097	985.500

% Hydrophobic	% Polar
46.23	53.77
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	75.2 %
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
2.28853	11.8473	-19.8647

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'	CD1	ILE- 31	4.34	0	Hydrophobic	false
O1P	N	ALA- 32	2.96	168.43	H-Bond (Protein Donor)	false
O3B	OE1	GLU- 51	2.69	149.02	H-Bond (Ligand Donor)	false
O3B	OE2	GLU- 51	2.7	130.06	H-Bond (Ligand Donor)	false
O2B	OE2	GLU- 51	2.73	174.81	H-Bond (Ligand Donor)	false
N3A	N	ALA- 52	3.21	133.75	H-Bond (Protein Donor)	false
O1A	N	VAL- 59	2.91	173.25	H-Bond (Protein Donor)	false
C2'	CG1	VAL- 59	3.88	0	Hydrophobic	false
C4'	CG1	VAL- 59	4.1	0	Hydrophobic	false
C8M	CG2	VAL- 59	3.75	0	Hydrophobic	false
C7M	CH2	TRP- 60	4.3	0	Hydrophobic	false
C6	CH2	TRP- 60	3.45	0	Hydrophobic	false
N5	N	ASP- 71	3.42	129.58	H-Bond (Protein Donor)	false
O4	N	VAL- 72	2.82	139.76	H-Bond (Protein Donor)	false
O3'	OH	TYR- 77	2.68	151.72	H-Bond (Protein Donor)	false
N6A	O	VAL- 124	2.84	160.38	H-Bond (Ligand Donor)	false
N1A	N	VAL- 124	2.78	156.06	H-Bond (Protein Donor)	false
C3'	CG	PRO- 157	4.3	0	Hydrophobic	false
C1'	CD2	LEU- 158	4.38	0	Hydrophobic	false
C9	CD2	LEU- 158	3.69	0	Hydrophobic	false
C8M	CZ	PHE- 394	3.75	0	Hydrophobic	false
O2	N	MET- 451	2.87	149.22	H-Bond (Protein Donor)	false
C3'	SD	MET- 451	3.98	0	Hydrophobic	false
C5'	CB	MET- 451	4.27	0	Hydrophobic	false
C8M	C4N	NAP- 1002	4.45	0	Hydrophobic	false
O1P	O	HOH- 2001	2.79	161.02	H-Bond (Protein Donor)	false
O1A	O	HOH- 2002	2.82	179.96	H-Bond (Protein Donor)	false