scPDB - 1cjk entry

Protein Data Bank Entry:

PDB ID : 1cjk

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 1999-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenylate cyclase type 2	Adenylate cyclase type 5
ID:	ADCY2_RAT	ADCY5_CANLF
AC:	P26769	P30803
Organism:	Rattus norvegicus	Canis lupus familiaris
Reign:	Eukaryota
TaxID:	10116	9615
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	58 %
B	42 %

Ligand binding site composition:

B-Factor:	30.572
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.198	715.500

% Hydrophobic	% Polar
48.58	51.42
According to VolSite

Ligand :

HET Code:	FOK
Formula:	C22H34O7
Molecular weight:	410.501 g/mol
DrugBank ID:	DB02587
Buried Surface Area:	57.91 %
Polar Surface area:	113.29 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
43.4412	-11.0444	50.7624

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
C2	CZ	PHE- 394	3.96	0	Hydrophobic	false
C3	CD1	LEU- 438	4.29	0	Hydrophobic	false
C18	CD1	LEU- 438	3.71	0	Hydrophobic	false
C2	CE2	TYR- 443	4.37	0	Hydrophobic	false
C3	CZ	TYR- 443	4.33	0	Hydrophobic	false
O2	O	VAL- 506	3.02	163.98	H-Bond (Ligand Donor)	false
C12	CB	TRP- 507	4.06	0	Hydrophobic	false
C1	CG1	VAL- 511	3.88	0	Hydrophobic	false
C17	CG2	THR- 512	3.97	0	Hydrophobic	false
C20	CB	THR- 512	4.27	0	Hydrophobic	false
C19	CB	ASN- 515	4.36	0	Hydrophobic	false
C20	CB	ASN- 515	4.5	0	Hydrophobic	false
C16	CG	LYS- 896	4.45	0	Hydrophobic	false
C17	CD	LYS- 896	4.27	0	Hydrophobic	false
C16	CD2	TYR- 899	3.65	0	Hydrophobic	false
C18	CG2	ILE- 940	3.53	0	Hydrophobic	false
O5	N	SER- 942	3.29	155.6	H-Bond (Protein Donor)	false