scPDB - 1s36 entry

Protein Data Bank Entry:

PDB ID : 1s36

Resolution :1.960 Å

Experimental Method : X-ray

Deposition Date : 2004-01-12

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:	12.583
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.916	459.000

% Hydrophobic	% Polar
79.41	20.59
According to VolSite

Ligand :

HET Code:	CEI
Formula:	C25H21N3O3
Molecular weight:	411.453 g/mol
DrugBank ID:	DB04049
Buried Surface Area:	78.13 %
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
54.7628	26.0879	-60.6235

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
O25	ND1	HIS- 22	2.82	165.81	H-Bond (Ligand Donor)	false
C19	CE	MET- 25	3.7	0	Hydrophobic	false
C22	CB	MET- 25	3.36	0	Hydrophobic	false
C23	CG	MET- 25	3.8	0	Hydrophobic	false
C31	CD2	LEU- 29	3.76	0	Hydrophobic	false
C21	CD1	LEU- 29	4.08	0	Hydrophobic	false
C31	CG2	ILE- 42	3.75	0	Hydrophobic	false
C30	CD	LYS- 45	4.22	0	Hydrophobic	false
C29	CB	ALA- 46	4.08	0	Hydrophobic	false
C29	CD1	ILE- 50	3.74	0	Hydrophobic	false
C29	CG2	VAL- 68	4.49	0	Hydrophobic	false
C30	CG1	VAL- 68	4.32	0	Hydrophobic	false
C13	CD1	ILE- 111	3.69	0	Hydrophobic	false
C26	CH2	TRP- 114	4.17	0	Hydrophobic	false
C12	CB	TRP- 114	4.31	0	Hydrophobic	false
C12	CG2	VAL- 118	3.88	0	Hydrophobic	false
C10	CE2	TYR- 138	3.24	0	Hydrophobic	false
C26	CD1	ILE- 144	4.34	0	Hydrophobic	false
C14	CE	MET- 171	3.35	0	Hydrophobic	false
O17	O	HOH- 403	2.61	140.5	H-Bond (Ligand Donor)	false