scPDB - 1r2j entry

Protein Data Bank Entry:

PDB ID : 1r2j

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2003-09-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	FkbI
ID:	Q9KIE5_STRHY
AC:	Q9KIE5
Organism:	Streptomyces hygroscopicus subsp. ascomyceticus
Reign:	Bacteria
TaxID:	132248
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.596
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.486	874.125

% Hydrophobic	% Polar
59.85	40.15
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	40.81 %
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
51.7248	-15.5636	37.4222

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
N3	O	VAL- 109	3.02	164.24	H-Bond (Ligand Donor)	false
O2	N	PHE- 111	3.04	167.68	H-Bond (Protein Donor)	false
O2	N	SER- 112	2.84	161.71	H-Bond (Protein Donor)	false
O1A	OG	SER- 118	2.8	155.85	H-Bond (Protein Donor)	false
O1A	N	SER- 118	2.99	142.61	H-Bond (Protein Donor)	false
C7M	CZ3	TRP- 142	3.91	0	Hydrophobic	false
C8M	CE3	TRP- 142	3.92	0	Hydrophobic	false
C1'	CB	TRP- 142	4.1	0	Hydrophobic	false
C9A	CB	TRP- 142	3.81	0	Hydrophobic	false
O4	N	THR- 144	2.86	162.2	H-Bond (Protein Donor)	false
O4	OG1	THR- 144	3.2	137.43	H-Bond (Protein Donor)	false
N5	OG1	THR- 144	2.59	135.69	H-Bond (Protein Donor)	false
C7M	CB	CYS- 186	4.45	0	Hydrophobic	false
C7M	CD2	LEU- 342	3.54	0	Hydrophobic	false
C8M	CG	LEU- 342	3.7	0	Hydrophobic	false
C2'	CB	ILE- 346	4.04	0	Hydrophobic	false
C8	CG2	ILE- 346	3.47	0	Hydrophobic	false
C2B	CB	SER- 349	4.16	0	Hydrophobic	false
O2B	OG	SER- 349	2.51	158.4	H-Bond (Protein Donor)	false
O2B	OE1	GLU- 351	2.72	146.16	H-Bond (Ligand Donor)	false
C2B	CB	GLU- 351	4.37	0	Hydrophobic	false
O4	O	HOH- 430	3.05	168.26	H-Bond (Protein Donor)	false