scPDB - 1wc0 entry

Protein Data Bank Entry:

PDB ID : 1wc0

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2004-11-05

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	48 %
B	52 %

Ligand binding site composition:

B-Factor:	28.411
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
1.003	1066.500

% Hydrophobic	% Polar
46.84	53.16
According to VolSite

Ligand :

HET Code:	APC
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB02596
Buried Surface Area:	60.2 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
19.7039	3.28206	59.1156

Binding mode :

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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
C1'	CZ	PHE- 1015	4.47	0	Hydrophobic	false
O2G	N	GLY- 1020	3.09	158.14	H-Bond (Protein Donor)	false
O1G	OG1	THR- 1022	2.86	150.63	H-Bond (Protein Donor)	false
O2G	N	THR- 1022	3.28	153.58	H-Bond (Protein Donor)	false
N1	NZ	LYS- 1057	2.76	159.74	H-Bond (Protein Donor)	false
N6	OG1	THR- 1139	3	145.95	H-Bond (Ligand Donor)	false
C5'	CB	ASN- 1146	4.19	0	Hydrophobic	false
C1'	CB	ALA- 1149	3.85	0	Hydrophobic	false
C4'	CB	ALA- 1149	3.9	0	Hydrophobic	false
O5'	NH2	ARG- 1150	3.42	129.16	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 1184	2.75	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 1184	2.77	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 1184	2.77	153.4	H-Bond (Protein Donor)	false
N7	O	HOH- 2040	3.01	165.97	H-Bond (Protein Donor)	false
O1B	CA	CA- 2100	2.09	0	Metal Acceptor	false