scPDB - 4exs entry

Protein Data Bank Entry:

PDB ID : 4exs

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-04-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.850	4.850	4.850	0.000	4.850	2

List of CHEMBLId :

CHEMBL1560

Binding Site :

Uniprot Annotation

Name:	Metallo-beta-lactamase type 2
ID:	BLAN1_KLEPN
AC:	C7C422
Organism:	Klebsiella pneumoniae
Reign:	Bacteria
TaxID:	573
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	22.012
Number of residues:	20
Including
Standard Amino Acids:	18
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
0.321	452.250

% Hydrophobic	% Polar
48.51	51.49
According to VolSite

Ligand :

HET Code:	X8Z
Formula:	C9H14NO3S
Molecular weight:	216.277 g/mol
DrugBank ID:	DB01197
Buried Surface Area:	50.32 %
Polar Surface area:	99.24 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-55.4364	11.8748	-30.0767

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
C3	SD	MET- 67	4.48	0	Hydrophobic	false
C6	CG1	VAL- 73	3.89	0	Hydrophobic	false
C3	CH2	TRP- 93	3.83	0	Hydrophobic	false
C1	CB	HIS- 122	4.09	0	Hydrophobic	false
S	SG	CYS- 208	3.73	0	Hydrophobic	false
O2	N	ASN- 220	3.49	127.05	H-Bond (Protein Donor)	false
C6	CB	HIS- 250	4.3	0	Hydrophobic	false