scPDB - 1p16 entry

Protein Data Bank Entry:

PDB ID : 1p16

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2003-04-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	mRNA-capping enzyme subunit alpha
ID:	MCE1_CANAX
AC:	P78587
Organism:	Candida albicans
Reign:	Eukaryota
TaxID:	5476
EC Number:	2.7.7.50

Chains:

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

Ligand binding site composition:

B-Factor:	38.737
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.630	405.000

% Hydrophobic	% Polar
53.33	46.67
According to VolSite

Ligand :

HET Code:	GTP
Formula:	C10H12N5O14P3
Molecular weight:	519.149 g/mol
DrugBank ID:	DB04137
Buried Surface Area:	42.12 %
Polar Surface area:	335.56 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
4.08319	104.084	72.162

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
O3'	OE1	GLN- 44	3.47	145.37	H-Bond (Ligand Donor)	false
C3'	CG	PRO- 45	3.67	0	Hydrophobic	false
O1A	NZ	LYS- 67	3.09	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 67	3.93	0	Ionic (Protein Cationic)	false
O5'	NZ	LYS- 67	3.06	143.98	H-Bond (Protein Donor)	false
C2'	CG	ARG- 72	4.33	0	Hydrophobic	false
C1'	CB	ARG- 72	4.32	0	Hydrophobic	false
O6	NZ	LYS- 197	3.26	153.44	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 241	3.1	138.86	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 241	3.1	0	Ionic (Protein Cationic)	false
C5'	CD	LYS- 241	3.68	0	Hydrophobic	false
O1A	NZ	LYS- 243	3.3	138.57	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 243	3.3	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 243	3.62	0	Ionic (Protein Cationic)	false