scPDB - 1pk8 entry

Protein Data Bank Entry:

PDB ID : 1pk8

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2003-06-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Synapsin-1
ID:	SYN1_RAT
AC:	P09951
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.927
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.206	675.000

% Hydrophobic	% Polar
48.00	52.00
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	72.31 %
Polar Surface area:	319.88 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
4.62558	40.2344	31.2433

Binding mode :

What is Poseview ?

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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
O1B	NZ	LYS- 225	2.85	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 225	3.91	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 269	2.86	164.08	H-Bond (Protein Donor)	false
N7	NZ	LYS- 269	3.1	153.38	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 269	2.86	0	Ionic (Protein Cationic)	false
O2G	N	SER- 275	2.9	148.49	H-Bond (Protein Donor)	false
O2B	N	GLY- 276	2.6	155.93	H-Bond (Protein Donor)	false
O3B	N	GLY- 276	3.37	129.12	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 279	2.76	155.48	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 279	2.76	0	Ionic (Protein Cationic)	false
N6	OE2	GLU- 305	3.02	155.78	H-Bond (Ligand Donor)	false
N6	O	PRO- 306	3.07	167.93	H-Bond (Ligand Donor)	false
N1	N	ILE- 308	2.84	174.36	H-Bond (Protein Donor)	false
O3'	NH2	ARG- 328	3.06	131.9	H-Bond (Protein Donor)	false
C1'	CE3	TRP- 335	3.95	0	Hydrophobic	false
O2'	N	THR- 337	3.15	163.79	H-Bond (Protein Donor)	false
O2'	OG1	THR- 337	2.93	129.64	H-Bond (Ligand Donor)	false
O1G	ND2	ASN- 338	2.6	142.51	H-Bond (Protein Donor)	false
C2'	CD2	LEU- 375	3.77	0	Hydrophobic	false
O3G	CA	CA- 817	2.37	0	Metal Acceptor	false
O1B	CA	CA- 817	2.52	0	Metal Acceptor	false
O2A	CA	CA- 817	2.38	0	Metal Acceptor	false