scPDB - 1mf0 entry

Protein Data Bank Entry:

PDB ID : 1mf0

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2002-08-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenylosuccinate synthetase isozyme 1
ID:	PURA1_MOUSE
AC:	P28650
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.545
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	AMP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.261	459.000

% Hydrophobic	% Polar
47.06	52.94
According to VolSite

Ligand :

HET Code:	GDP
Formula:	C10H12N5O11P2
Molecular weight:	440.177 g/mol
DrugBank ID:	DB04315
Buried Surface Area:	72.29 %
Polar Surface area:	276.39 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
63.4704	49.722	31.9836

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
O3B	N	GLY- 45	2.77	158.91	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 46	3.84	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 46	2.66	0	Ionic (Protein Cationic)	false
O3B	N	LYS- 46	2.8	159.17	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 46	2.66	136.32	H-Bond (Protein Donor)	false
O1B	N	GLY- 47	2.86	161.38	H-Bond (Protein Donor)	false
O1A	N	THR- 72	2.93	151.23	H-Bond (Protein Donor)	false
O1A	OG1	THR- 72	3.24	130.66	H-Bond (Protein Donor)	false
C3'	CB	THR- 72	3.78	0	Hydrophobic	false
C2'	CG2	THR- 72	4.31	0	Hydrophobic	false
O4'	NZ	LYS- 363	2.93	158.64	H-Bond (Protein Donor)	false
O6	N	LYS- 363	2.96	147.49	H-Bond (Protein Donor)	false
N1	OD2	ASP- 365	2.8	159.6	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 365	3.44	131.37	H-Bond (Ligand Donor)	false
N2	OD1	ASP- 365	2.88	163.53	H-Bond (Ligand Donor)	false
O6	N	GLY- 447	3.1	124.47	H-Bond (Protein Donor)	false
C1'	CG	LYS- 448	4.01	0	Hydrophobic	false
O2B	MG	MG- 1453	2.38	0	Metal Acceptor	false
O2A	MG	MG- 1453	2.15	0	Metal Acceptor	false