scPDB - 3bw3 entry

Protein Data Bank Entry:

PDB ID : 3bw3

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2008-01-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative 2-nitropropane dioxygenase
ID:	Q9FDD4_9ACTN
AC:	Q9FDD4
Organism:	Streptomyces ansochromogenes
Reign:	Bacteria
TaxID:	115647
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	10.474
Number of residues:	52
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.698	637.875

% Hydrophobic	% Polar
44.97	55.03
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	76.73 %
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
1.96377	76.0089	-56.3448

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
C2'	CB	ALA- 16	3.53	0	Hydrophobic	false
C7M	SD	MET- 18	4	0	Hydrophobic	false
C8M	SD	MET- 18	3.92	0	Hydrophobic	false
C7	CG	MET- 18	4.05	0	Hydrophobic	false
O4	N	ALA- 19	3.29	134.01	H-Bond (Protein Donor)	false
C7M	CG2	VAL- 22	4.31	0	Hydrophobic	false
N3	OD1	ASN- 68	2.87	145.87	H-Bond (Ligand Donor)	false
O3'	NE2	GLN- 172	2.97	133.93	H-Bond (Protein Donor)	false
C5'	CB	ALA- 176	3.63	0	Hydrophobic	false
O5'	N	GLY- 177	3.07	161.19	H-Bond (Protein Donor)	false
O2P	N	GLY- 177	3.4	131.22	H-Bond (Protein Donor)	false
O3P	N	GLY- 177	3.3	143.05	H-Bond (Protein Donor)	false
C3'	CB	ALA- 214	4.5	0	Hydrophobic	false
C5'	CB	ALA- 214	4.33	0	Hydrophobic	false
O2P	N	GLY- 216	2.73	155.52	H-Bond (Protein Donor)	false
O1P	N	GLY- 237	2.94	170.8	H-Bond (Protein Donor)	false
O3P	N	THR- 238	2.96	165.52	H-Bond (Protein Donor)	false
O3P	OG1	THR- 238	2.79	166.08	H-Bond (Protein Donor)	false
C7M	CD1	LEU- 241	3.84	0	Hydrophobic	false
C8M	CD2	LEU- 241	4.35	0	Hydrophobic	false
C8M	CB	TRP- 320	4.16	0	Hydrophobic	false
C7	CB	TRP- 320	3.52	0	Hydrophobic	false
O1P	O	HOH- 374	2.54	179.99	H-Bond (Protein Donor)	false
O1P	O	HOH- 383	2.95	162.26	H-Bond (Protein Donor)	false
O4	O	HOH- 386	2.84	151.21	H-Bond (Protein Donor)	false