scPDB - 1uhh entry

Protein Data Bank Entry:

PDB ID : 1uhh

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2003-07-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aequorin-2
ID:	AEQ2_AEQVI
AC:	P02592
Organism:	Aequorea victoria
Reign:	Eukaryota
TaxID:	6100
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	12.609
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.996	469.125

% Hydrophobic	% Polar
79.86	20.14
According to VolSite

Ligand :

HET Code:	CZP
Formula:	C25H29N3O5
Molecular weight:	451.515 g/mol
DrugBank ID:	DB03960
Buried Surface Area:	72.96 %
Polar Surface area:	120.81 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
0.550375	1.12266	-1.47369

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- 16	2.78	163.28	H-Bond (Ligand Donor)	false
C23	CB	MET- 19	3.33	0	Hydrophobic	false
C24	CE	MET- 19	3.46	0	Hydrophobic	false
C21	CG	MET- 19	3.97	0	Hydrophobic	false
C23	CD1	LEU- 23	3.79	0	Hydrophobic	false
C29	CD	LYS- 39	4.06	0	Hydrophobic	false
C29	CB	ALA- 40	3.89	0	Hydrophobic	false
C28	CD1	ILE- 43	3.83	0	Hydrophobic	false
C31	CE1	PHE- 66	3.96	0	Hydrophobic	false
O25	OH	TYR- 82	2.64	144.96	H-Bond (Protein Donor)	false
C21	CZ2	TRP- 86	3.21	0	Hydrophobic	false
C13	CD1	ILE- 105	3.68	0	Hydrophobic	false
C27	CZ2	TRP- 108	3.91	0	Hydrophobic	false
C31	CH2	TRP- 108	4.03	0	Hydrophobic	false
C10	CZ2	TRP- 108	3.68	0	Hydrophobic	false
C10	CD2	LEU- 112	3.7	0	Hydrophobic	false
C16	CD2	LEU- 112	3.64	0	Hydrophobic	false
N1	OH	TYR- 132	2.86	165.5	H-Bond (Protein Donor)	false
C10	CE2	TYR- 132	4.04	0	Hydrophobic	false
C28	CB	ALA- 136	4.23	0	Hydrophobic	false
C26	CD1	ILE- 138	4.31	0	Hydrophobic	false
C15	CG	MET- 165	3.73	0	Hydrophobic	false
O18	NE1	TRP- 173	3.18	146.87	H-Bond (Protein Donor)	false
O32	OH	TYR- 184	2.85	158.02	H-Bond (Protein Donor)	false