scPDB - 1qiw entry

Protein Data Bank Entry:

PDB ID : 1qiw

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1999-06-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Calmodulin
ID:	CALM_BOVIN
AC:	P62157
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	42.552
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.534	698.625

% Hydrophobic	% Polar
45.89	54.11
According to VolSite

Ligand :

HET Code:	DPD
Formula:	C34H50N2O2
Molecular weight:	518.773 g/mol
DrugBank ID:	-
Buried Surface Area:	35.52 %
Polar Surface area:	51.68 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	19

Mass center Coordinates

X	Y	Z
1.32603	21.2958	7.01518

Binding mode :

What is Poseview ?

2D View
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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
N4	OE2	GLU- 11	3.99	0	Ionic (Ligand Cationic)	false
C52	CG	GLU- 11	4.35	0	Hydrophobic	false
C41	CZ	PHE- 12	3.94	0	Hydrophobic	false
C42	CE1	PHE- 12	4.09	0	Hydrophobic	false
C43	CZ	PHE- 12	4.13	0	Hydrophobic	false
C51	CE1	PHE- 12	3.97	0	Hydrophobic	false
C53	CB	ALA- 15	3.71	0	Hydrophobic	false
C53	CE	MET- 72	3.5	0	Hydrophobic	false
C13	CD1	LEU- 105	3.41	0	Hydrophobic	false
C11	CB	MET- 124	4.13	0	Hydrophobic	false
C12	CE	MET- 124	3.91	0	Hydrophobic	false
C13	CB	MET- 124	4.49	0	Hydrophobic	false
C1	CE	MET- 124	3.88	0	Hydrophobic	false
C22	CE	MET- 124	3.53	0	Hydrophobic	false
N4	OE1	GLU- 127	3.14	0	Ionic (Ligand Cationic)	false
C15	CB	ALA- 128	3.57	0	Hydrophobic	false
C2	SD	MET- 144	3.98	0	Hydrophobic	false
C16	SD	MET- 144	3.37	0	Hydrophobic	false
C26	CE	MET- 144	3.39	0	Hydrophobic	false
C35	CE	MET- 144	3.73	0	Hydrophobic	false
N8	O	MET- 144	2.98	155.17	H-Bond (Ligand Donor)	false
C34	CE	MET- 145	3.77	0	Hydrophobic	false
C44	CG2	THR- 146	3.99	0	Hydrophobic	false