scPDB - 4mrx entry

Protein Data Bank Entry:

PDB ID : 4mrx

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 2013-09-17

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:	18.898
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.137	405.000

% Hydrophobic	% Polar
93.33	6.67
According to VolSite

Ligand :

HET Code:	CZH
Formula:	C26H22N3O5
Molecular weight:	456.470 g/mol
DrugBank ID:	DB02241
Buried Surface Area:	81.21 %
Polar Surface area:	116.56 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
70.4882	26.6699	21.996

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	2.79	173.48	H-Bond (Ligand Donor)	false
C23	CG	MET- 25	3.64	0	Hydrophobic	false
C22	CB	MET- 25	3.33	0	Hydrophobic	false
C19	CE	MET- 25	3.53	0	Hydrophobic	false
C26	CE2	PHE- 28	3.97	0	Hydrophobic	false
C21	CD1	LEU- 29	3.76	0	Hydrophobic	false
C32	CD2	LEU- 29	3.97	0	Hydrophobic	false
C31	CG2	ILE- 42	4.08	0	Hydrophobic	false
C31	CD	LYS- 45	3.96	0	Hydrophobic	false
C30	CB	ALA- 46	4.19	0	Hydrophobic	false
C28	CD1	ILE- 50	3.55	0	Hydrophobic	false
C30	CG1	VAL- 68	4.26	0	Hydrophobic	false
C23	CZ2	TRP- 92	3.22	0	Hydrophobic	false
C15	CD1	ILE- 111	3.92	0	Hydrophobic	false
C10	CZ2	TRP- 114	3.77	0	Hydrophobic	false
C26	CH2	TRP- 114	4.49	0	Hydrophobic	false
C11	CG2	VAL- 118	4.12	0	Hydrophobic	false
C10	CZ	PHE- 138	3.95	0	Hydrophobic	false
C13	CG	MET- 171	4.07	0	Hydrophobic	false
O18	NE1	TRP- 179	3.18	146.66	H-Bond (Protein Donor)	false
O33	OH	TYR- 190	3.02	140.69	H-Bond (Protein Donor)	false
O17	O	HOH- 301	2.75	154.65	H-Bond (Ligand Donor)	false