scPDB - 2hps entry

Protein Data Bank Entry:

PDB ID : 2hps

Resolution :1.720 Å

Experimental Method : X-ray

Deposition Date : 2006-07-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ca2+-triggered coelenterazine-binding protein 1
ID:	C9V488_RENMU
AC:	C9V488
Organism:	Renilla muelleri
Reign:	Eukaryota
TaxID:	37510
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.802
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.233	678.375

% Hydrophobic	% Polar
59.20	40.80
According to VolSite

Ligand :

HET Code:	CTZ
Formula:	C26H22N3O4
Molecular weight:	440.471 g/mol
DrugBank ID:	DB02194
Buried Surface Area:	73.21 %
Polar Surface area:	107.33 Å2

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

Mass center Coordinates

X	Y	Z
-31.6063	16.3514	43.5609

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
O17	NE	ARG- 19	2.73	163.48	H-Bond (Protein Donor)	false
O17	NH2	ARG- 19	3.16	134.94	H-Bond (Protein Donor)	false
C15	CG	ARG- 19	3.84	0	Hydrophobic	false
C16	CB	ARG- 22	4.11	0	Hydrophobic	false
C20	CD	ARG- 22	4.06	0	Hydrophobic	false
O18	NE	ARG- 22	2.95	165.98	H-Bond (Protein Donor)	false
C15	CG2	VAL- 23	3.96	0	Hydrophobic	false
O17	OH	TYR- 36	2.55	167.15	H-Bond (Protein Donor)	false
C10	CG2	ILE- 39	3.54	0	Hydrophobic	false
C12	CG2	ILE- 39	3.86	0	Hydrophobic	false
C16	CD1	ILE- 39	3.68	0	Hydrophobic	false
C10	CE	MET- 107	4.5	0	Hydrophobic	false
C12	SD	MET- 107	4	0	Hydrophobic	false
C28	CE	MET- 107	3.89	0	Hydrophobic	false
C30	CD1	ILE- 111	3.89	0	Hydrophobic	false
C31	CZ	PHE- 124	3.42	0	Hydrophobic	false
C19	CD1	LEU- 128	4.23	0	Hydrophobic	false
C24	CD2	LEU- 128	3.88	0	Hydrophobic	false
C32	CD1	LEU- 128	4.05	0	Hydrophobic	false
C10	CG2	VAL- 131	4.26	0	Hydrophobic	false
C21	CD2	LEU- 135	3.59	0	Hydrophobic	false
C19	CD1	LEU- 135	3.91	0	Hydrophobic	false
C22	CB	LYS- 139	4.4	0	Hydrophobic	false
C23	CB	CYS- 143	3.88	0	Hydrophobic	false
C24	SG	CYS- 143	3.84	0	Hydrophobic	false
C32	SG	CYS- 143	4.28	0	Hydrophobic	false
C27	CE1	PHE- 180	3.42	0	Hydrophobic	false
C26	CZ	TYR- 181	3.66	0	Hydrophobic	false
O18	O	HOH- 189	2.56	179.96	H-Bond (Protein Donor)	false