scPDB - 3a1c entry

Protein Data Bank Entry:

PDB ID : 3a1c

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2009-03-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable copper-exporting P-type ATPase A
ID:	COPA_ARCFU
AC:	O29777
Organism:	Archaeoglobus fulgidus
Reign:	Archaea
TaxID:	224325
EC Number:	3.6.3.54

Chains:

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

Ligand binding site composition:

B-Factor:	48.327
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.000	1616.625

% Hydrophobic	% Polar
42.17	57.83
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	64.15 %
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
91.255	32.9734	30.0998

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
O2G	OD1	ASP- 424	2.56	159.46	H-Bond (Protein Donor)	false
O3G	N	THR- 426	2.94	162.3	H-Bond (Protein Donor)	false
O3G	OG1	THR- 426	3.25	141.89	H-Bond (Protein Donor)	false
C3B	CB	THR- 426	3.52	0	Hydrophobic	false
N6	OE1	GLU- 457	3.04	163.54	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 457	2.54	163.45	H-Bond (Ligand Donor)	false
O2B	NE2	HIS- 462	3.1	130.42	H-Bond (Protein Donor)	false
O2A	NE2	HIS- 462	3.14	145.19	H-Bond (Protein Donor)	false
C2'	CD1	ILE- 464	3.68	0	Hydrophobic	false
O2'	ND2	ASN- 502	3.26	138.63	H-Bond (Protein Donor)	false
C2'	CG1	VAL- 532	4.48	0	Hydrophobic	false
O3G	OG1	THR- 572	2.84	164.65	H-Bond (Protein Donor)	false
O1G	N	GLY- 573	2.83	164.32	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 600	2.92	155.31	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 600	3.21	122.51	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 600	2.92	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 600	3.21	0	Ionic (Protein Cationic)	false