scPDB - 5c88 entry

Protein Data Bank Entry:

PDB ID : 5c88

Resolution :2.490 Å

Experimental Method : X-ray

Deposition Date : 2015-06-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-alpha-acetyltransferase
ID:	Y209_SULSO
AC:	Q980R9
Organism:	Sulfolobus solfataricus
Reign:	Archaea
TaxID:	273057
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	48.985
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.648	462.375

% Hydrophobic	% Polar
50.36	49.64
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	53.6 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
-40.4927	-98.7731	-20.4051

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
C6P	CG2	THR- 32	3.43	0	Hydrophobic	false
C6P	CD2	LEU- 33	4.05	0	Hydrophobic	false
C2P	CD2	LEU- 33	4.11	0	Hydrophobic	false
C2P	CG2	ILE- 92	3.87	0	Hydrophobic	false
O9P	N	VAL- 94	2.99	128.93	H-Bond (Protein Donor)	false
CDP	CD	ARG- 99	3.41	0	Hydrophobic	false
O4A	N	ARG- 100	2.7	166.83	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 100	3.8	147.69	Pi/Cation	false
O2A	N	GLY- 102	2.72	140.2	H-Bond (Protein Donor)	false
O5A	N	ALA- 104	3.19	155.23	H-Bond (Protein Donor)	false
CCP	CB	ALA- 104	3.76	0	Hydrophobic	false
O1A	OG1	THR- 105	2.75	158.83	H-Bond (Protein Donor)	false
O1A	N	THR- 105	3.02	149.17	H-Bond (Protein Donor)	false
S1P	CG2	VAL- 128	4.02	0	Hydrophobic	false
N4P	OD1	ASN- 132	3.05	124.77	H-Bond (Ligand Donor)	false
CEP	CB	PRO- 134	3.84	0	Hydrophobic	false
CEP	CB	ALA- 135	4.03	0	Hydrophobic	false
S1P	CB	ALA- 135	4.44	0	Hydrophobic	false
C1B	CB	ALA- 137	3.97	0	Hydrophobic	false
C1B	CB	LEU- 138	3.97	0	Hydrophobic	false
CCP	CD1	LEU- 138	4.1	0	Hydrophobic	false
C5B	CD1	LEU- 138	3.51	0	Hydrophobic	false
C4B	CD	LYS- 141	4.16	0	Hydrophobic	false
O5A	O	HOH- 407	2.94	155.2	H-Bond (Protein Donor)	false