scPDB - 3hlw entry

Protein Data Bank Entry:

PDB ID : 3hlw

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2009-05-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-lactamase
ID:	Q9L5C8_ECOLX
AC:	Q9L5C8
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	562
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	7.860
Number of residues:	37
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.173	354.375

% Hydrophobic	% Polar
30.48	69.52
According to VolSite

Ligand :

HET Code:	CE3
Formula:	C16H16N5O7S2
Molecular weight:	454.458 g/mol
DrugBank ID:	DB00493
Buried Surface Area:	51.29 %
Polar Surface area:	229.88 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-10.3091	91.0627	30.3276

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
O	N	GLY- 70	2.91	126.37	H-Bond (Protein Donor)	false
O2	ND2	ASN- 104	2.96	156.94	H-Bond (Protein Donor)	false
O1	ND2	ASN- 104	3.43	125.18	H-Bond (Protein Donor)	false
S	CG	TYR- 105	4.15	0	Hydrophobic	false
C2	CD1	TYR- 105	3.59	0	Hydrophobic	false
O5	OG	SER- 130	2.64	156.6	H-Bond (Protein Donor)	false
O2	ND2	ASN- 132	2.94	149.91	H-Bond (Protein Donor)	false
C8	CB	PRO- 167	3.6	0	Hydrophobic	false
C8	CB	ASN- 170	4.12	0	Hydrophobic	false
O5	NZ	LYS- 234	3.29	0	Ionic (Protein Cationic)	false
O5	OG1	THR- 235	2.83	157.56	H-Bond (Protein Donor)	false
O	N	SER- 237	2.89	165.27	H-Bond (Protein Donor)	false
O6	OG	SER- 237	2.88	164.25	H-Bond (Protein Donor)	false
N1	O	SER- 237	2.85	162.29	H-Bond (Ligand Donor)	false
S1	CB	SER- 237	4.05	0	Hydrophobic	false
N4	OD1	ASP- 240	2.97	168.35	H-Bond (Ligand Donor)	false