scPDB - 1wc6 entry

Protein Data Bank Entry:

PDB ID : 1wc6

Resolution :2.510 Å

Experimental Method : X-ray

Deposition Date : 2004-11-08

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	51 %
C	49 %

Ligand binding site composition:

B-Factor:	26.026
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.249	1204.875

% Hydrophobic	% Polar
32.49	67.51
According to VolSite

Ligand :

HET Code:	TAT
Formula:	C10H12N5O12P3S
Molecular weight:	519.215 g/mol
DrugBank ID:	DB02355
Buried Surface Area:	64.78 %
Polar Surface area:	316.71 Å2

Number of
H-Bond Acceptors:	17
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
2.80958	33.9247	49.1914

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	4.06	0	Hydrophobic	false
O1A	N	GLY- 1020	2.61	154.99	H-Bond (Protein Donor)	false
O2B	N	PHE- 1021	2.95	150.37	H-Bond (Protein Donor)	false
O1B	OG1	THR- 1022	2.62	144.26	H-Bond (Protein Donor)	false
O1B	N	THR- 1022	2.6	158.45	H-Bond (Protein Donor)	false
O3A	OG1	THR- 1022	2.93	127.41	H-Bond (Protein Donor)	false
N1	NZ	LYS- 1057	2.8	163.94	H-Bond (Protein Donor)	false
C2'	CG1	VAL- 1059	3.48	0	Hydrophobic	false
O2G	CZ	ARG- 1117	2.9	0	Ionic (Protein Cationic)	false
O3G	CZ	ARG- 1117	3.33	0	Ionic (Protein Cationic)	false
N6	OG1	THR- 1139	2.54	135.68	H-Bond (Ligand Donor)	false
C5'	CB	ASN- 1146	4.47	0	Hydrophobic	false
C4'	CB	ALA- 1149	4.34	0	Hydrophobic	false
C1'	CB	ALA- 1149	3.68	0	Hydrophobic	false
O2A	MG	MG- 2201	2.39	0	Metal Acceptor	false
O3'	MG	MG- 2201	2.8	0	Metal Acceptor	false
O3G	MG	MG- 2202	2.12	0	Metal Acceptor	false
O2B	MG	MG- 2202	2.26	0	Metal Acceptor	false
O2A	MG	MG- 2202	2.46	0	Metal Acceptor	false