scPDB - 2o6h entry

Protein Data Bank Entry:

PDB ID : 2o6h

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2006-12-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	6,7-dimethyl-8-ribityllumazine synthase 1
ID:	RISB1_BRUME
AC:	Q8YGH2
Organism:	Brucella melitensis biotype 1
Reign:	Bacteria
TaxID:	224914
EC Number:	2.5.1.78

Chains:

Chain Name:	Percentage of Residues within binding site
A	36 %
B	64 %

Ligand binding site composition:

B-Factor:	30.105
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.522	553.500

% Hydrophobic	% Polar
53.05	46.95
According to VolSite

Ligand :

HET Code:	INI
Formula:	C9H14N4O8
Molecular weight:	306.229 g/mol
DrugBank ID:	DB04162
Buried Surface Area:	72.31 %
Polar Surface area:	196.96 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	7
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
6.2221	51.9474	46.9369

Binding mode :

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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
O2	N	ALA- 53	2.95	164.69	H-Bond (Protein Donor)	false
O9	N	LEU- 54	3.05	167.63	H-Bond (Protein Donor)	false
C10	CB	LEU- 54	4.15	0	Hydrophobic	false
C9	CG	LEU- 54	3.48	0	Hydrophobic	false
O12	OE2	GLU- 55	2.97	138	H-Bond (Ligand Donor)	false
N3	O	THR- 82	2.86	157.59	H-Bond (Ligand Donor)	false
O4	N	ILE- 84	3.43	147.27	H-Bond (Protein Donor)	false
C8	CG2	VAL- 94	3.44	0	Hydrophobic	false
O11	O	ASN- 115	2.99	147.65	H-Bond (Ligand Donor)	false
C12	CB	ASN- 115	3.63	0	Hydrophobic	false
O12	N	ASN- 115	3.14	166.98	H-Bond (Protein Donor)	false
C11	CE2	PHE- 140	3.65	0	Hydrophobic	false
C12	CB	ALA- 144	4.04	0	Hydrophobic	false
O2	O	HOH- 422	2.93	179.98	H-Bond (Protein Donor)	false