scPDB - 2bw7 entry

Protein Data Bank Entry:

PDB ID : 2bw7

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2005-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenylate cyclase
ID:	O32393_ARTPT
AC:	O32393
Organism:	Arthrospira platensis
Reign:	Bacteria
TaxID:	118562
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	61 %
B	39 %

Ligand binding site composition:

B-Factor:	30.477
Number of residues:	31
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	7
Water Molecules:	2
Cofactors:
Metals:	MG CA MG CA

Cavity properties

Ligandability	Volume (Å3)
0.615	1832.625

% Hydrophobic	% Polar
43.46	56.54
According to VolSite

Ligand :

HET Code:	ECS
Formula:	C18H24O3
Molecular weight:	288.381 g/mol
DrugBank ID:	DB07706
Buried Surface Area:	56.79 %
Polar Surface area:	60.69 Å2

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

Mass center Coordinates

X	Y	Z
0.816952	-2.20895	6.321

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
C9	CZ	PHE- 1015	4.13	0	Hydrophobic	false
C7	CZ	PHE- 1015	3.84	0	Hydrophobic	false
C15	CG1	VAL- 1059	4.03	0	Hydrophobic	false
C4	CG1	VAL- 1059	4.33	0	Hydrophobic	false
C6	CG1	VAL- 1059	3.64	0	Hydrophobic	false
C7	CG1	VAL- 1059	3.93	0	Hydrophobic	false
C4	CB	ALA- 1062	3.74	0	Hydrophobic	false
C17	CB	ASN- 1146	4.41	0	Hydrophobic	false
O17	OD1	ASN- 1146	2.96	144.28	H-Bond (Ligand Donor)	false
C10	CB	ALA- 1149	4.25	0	Hydrophobic	false
C11	CB	ALA- 1149	3.55	0	Hydrophobic	false
O2	NE2	GLN- 1152	3.26	160.95	H-Bond (Protein Donor)	false
O2	OE2	GLU- 1153	2.78	139.87	H-Bond (Ligand Donor)	false
C1	CG	GLU- 1153	4.37	0	Hydrophobic	false
O3	MG	MG- 2201	2.51	0	Metal Acceptor	false
O2	MG	MG- 2201	2.22	0	Metal Acceptor	false