scPDB - 2f8p entry

Protein Data Bank Entry:

PDB ID : 2f8p

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2005-12-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Obelin
ID:	OBL_OBELO
AC:	Q27709
Organism:	Obelia longissima
Reign:	Eukaryota
TaxID:	32570
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	22.899
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.601	442.125

% Hydrophobic	% Polar
72.52	27.48
According to VolSite

Ligand :

HET Code:	CEI
Formula:	C25H21N3O3
Molecular weight:	411.453 g/mol
DrugBank ID:	DB04049
Buried Surface Area:	70.87 %
Polar Surface area:	95.34 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
7.29952	30.4558	32.6672

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
O25	ND1	HIS- 22	2.76	160.38	H-Bond (Ligand Donor)	false
C27	CE	MET- 25	4.29	0	Hydrophobic	false
C19	CE	MET- 25	3.73	0	Hydrophobic	false
C21	CG	MET- 25	3.79	0	Hydrophobic	false
C22	CB	MET- 25	3.45	0	Hydrophobic	false
C23	CD1	LEU- 29	3.67	0	Hydrophobic	false
C26	CB	ALA- 46	3.55	0	Hydrophobic	false
C26	CG1	ILE- 50	4.31	0	Hydrophobic	false
C28	CD1	ILE- 50	3.66	0	Hydrophobic	false
C21	CZ2	TRP- 92	3.25	0	Hydrophobic	false
C26	CZ2	TRP- 114	4.43	0	Hydrophobic	false
C11	CG2	VAL- 118	3.82	0	Hydrophobic	false
C12	CG1	VAL- 118	3.84	0	Hydrophobic	false
C16	CG2	VAL- 118	3.54	0	Hydrophobic	false
C10	CD1	ILE- 144	4.41	0	Hydrophobic	false
C31	CG1	ILE- 144	4.11	0	Hydrophobic	false
C13	CG	MET- 171	3.6	0	Hydrophobic	false
C14	CE	MET- 171	3.88	0	Hydrophobic	false
N4	NE2	HIS- 175	2.88	165.05	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 175	3.68	0	Aromatic Face/Face	false
C14	CB	HIS- 175	3.67	0	Hydrophobic	false
C21	CE3	TRP- 179	3.48	0	Hydrophobic	false
O33	OH	TYR- 190	2.59	169.04	H-Bond (Protein Donor)	false
N1	O	HOH- 1528	3.06	178.32	H-Bond (Ligand Donor)	false