scPDB - 4mxe entry

Protein Data Bank Entry:

PDB ID : 4mxe

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2013-09-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	N-acetyltransferase ESCO1
ID:	ESCO1_HUMAN
AC:	Q5FWF5
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.3.1

Chains:

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

Ligand binding site composition:

B-Factor:	45.960
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.681	850.500

% Hydrophobic	% Polar
44.44	55.56
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	60.49 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
54.328	19.2269	28.6361

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
CEP	CG2	ILE- 772	4.28	0	Hydrophobic	false
S1P	CG2	ILE- 772	4.14	0	Hydrophobic	false
N4P	O	ILE- 772	2.61	148.46	H-Bond (Ligand Donor)	false
CEP	CG2	VAL- 774	4.38	0	Hydrophobic	false
O9P	N	VAL- 774	3.14	172.7	H-Bond (Protein Donor)	false
CAP	CD	ARG- 779	3.74	0	Hydrophobic	false
O8A	NH1	ARG- 780	3.06	162.43	H-Bond (Protein Donor)	false
O9A	NE	ARG- 780	3	162.32	H-Bond (Protein Donor)	false
O5A	N	ARG- 780	2.62	175.56	H-Bond (Protein Donor)	false
O9A	CZ	ARG- 780	3.74	0	Ionic (Protein Cationic)	false
DuAr	CZ	ARG- 780	3.84	170.92	Pi/Cation	false
O3B	NZ	LYS- 782	3.44	153.14	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 782	2.68	123.9	H-Bond (Protein Donor)	false
O1A	N	LYS- 782	3.03	123.11	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 782	2.68	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 782	3.91	0	Ionic (Protein Cationic)	false
C5B	CD	LYS- 782	4.08	0	Hydrophobic	false
O4A	N	ALA- 784	3.03	151.33	H-Bond (Protein Donor)	false
CCP	CB	ALA- 784	3.64	0	Hydrophobic	false
CEP	CB	ALA- 784	3.99	0	Hydrophobic	false
O2A	N	SER- 785	2.98	152.74	H-Bond (Protein Donor)	false
O2A	OG	SER- 785	2.67	161.22	H-Bond (Protein Donor)	false
O5P	OG1	THR- 812	2.69	149.57	H-Bond (Protein Donor)	false
C2P	CG2	THR- 812	3.91	0	Hydrophobic	false
CDP	CB	ASP- 814	4.06	0	Hydrophobic	false
N8P	OD2	ASP- 814	3.24	141.5	H-Bond (Ligand Donor)	false
CCP	CG	PHE- 818	4.14	0	Hydrophobic	false
CDP	CB	PHE- 818	3.91	0	Hydrophobic	false
C5B	CD1	PHE- 818	3.97	0	Hydrophobic	false
C1B	CB	GLN- 821	3.9	0	Hydrophobic	false
C4B	CG	GLN- 821	3.69	0	Hydrophobic	false