scPDB - 1l2s entry

Protein Data Bank Entry:

PDB ID : 1l2s

Resolution :1.940 Å

Experimental Method : X-ray

Deposition Date : 2002-02-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.590	4.590	4.590	0.000	4.590	1

List of CHEMBLId :

CHEMBL372227

Binding Site :

Uniprot Annotation

Name:	Beta-lactamase
ID:	AMPC_ECOLI
AC:	P00811
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.5.2.6

Chains:

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

Ligand binding site composition:

B-Factor:	22.694
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.779	722.250

% Hydrophobic	% Polar
37.85	62.15
According to VolSite

Ligand :

HET Code:	STC
Formula:	C11H7ClNO4S2
Molecular weight:	316.761 g/mol
DrugBank ID:	DB08573
Buried Surface Area:	54.85 %
Polar Surface area:	122.91 Å2

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

Mass center Coordinates

X	Y	Z
79.8017	5.35189	29.9481

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
O16	OG	SER- 64	2.7	143.77	H-Bond (Protein Donor)	false
O23	N	SER- 64	2.92	143.85	H-Bond (Protein Donor)	false
O17	ND2	ASN- 152	2.72	167.07	H-Bond (Protein Donor)	false
C6	CG2	VAL- 211	4.48	0	Hydrophobic	false
S20	CD2	LEU- 293	4.28	0	Hydrophobic	false
N1	O	ALA- 318	2.67	128.15	H-Bond (Ligand Donor)	false
O23	N	ALA- 318	2.91	156.84	H-Bond (Protein Donor)	false
C4	CG2	THR- 319	4.28	0	Hydrophobic	false
C6	CB	THR- 319	4.44	0	Hydrophobic	false