scPDB - 2x1e entry

Protein Data Bank Entry:

PDB ID : 2x1e

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-12-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acyl-coenzyme A:6-aminopenicillanic-acid-acyltransferase 40 kDa form
ID:	AAAA_PENCH
AC:	P15802
Organism:	Penicillium chrysogenum
Reign:	Eukaryota
TaxID:	5076
EC Number:	2.3.1.164

Chains:

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

Ligand binding site composition:

B-Factor:	27.768
Number of residues:	17
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.092	752.625

% Hydrophobic	% Polar
42.60	57.40
According to VolSite

Ligand :

HET Code:	X1E
Formula:	C8H12N2O3S
Molecular weight:	216.257 g/mol
DrugBank ID:	-
Buried Surface Area:	63.93 %
Polar Surface area:	113.38 Å2

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

Mass center Coordinates

X	Y	Z
-40.4666	25.1503	-2.1835

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
N14	OD2	CSD- 103	3.63	0	Ionic (Ligand Cationic)	false
N14	OD1	CSD- 103	3.38	0	Ionic (Ligand Cationic)	false
N14	OD1	CSD- 103	3.38	145.04	H-Bond (Ligand Donor)	false
C9	CB	ASP- 121	4.11	0	Hydrophobic	false
N14	O	ASP- 121	3.01	126.59	H-Bond (Ligand Donor)	false
S1	CD1	PHE- 122	3.7	0	Hydrophobic	false
C10	CE1	PHE- 123	3.88	0	Hydrophobic	false
C9	CD	ARG- 302	4.03	0	Hydrophobic	false
O13	CZ	ARG- 310	3.97	0	Ionic (Protein Cationic)	false
O12	CZ	ARG- 310	3.96	0	Ionic (Protein Cationic)	false
O13	NH1	ARG- 310	2.92	148.37	H-Bond (Protein Donor)	false
O12	NE	ARG- 310	3.46	157.98	H-Bond (Protein Donor)	false
C10	CB	ARG- 310	4.14	0	Hydrophobic	false