scPDB - 4hl2 entry

Protein Data Bank Entry:

PDB ID : 4hl2

Resolution :1.050 Å

Experimental Method : X-ray

Deposition Date : 2012-10-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	8.807
Number of residues:	29
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
0.466	543.375

% Hydrophobic	% Polar
45.96	54.04
According to VolSite

Ligand :

HET Code:	ZZ7
Formula:	C16H21N3O5S
Molecular weight:	367.420 g/mol
DrugBank ID:	-
Buried Surface Area:	55.67 %
Polar Surface area:	178.91 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.43868	9.30016	27.395

Binding mode :

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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
C10	CD2	LEU- 65	3.44	0	Hydrophobic	false
C10	SD	MET- 67	3.87	0	Hydrophobic	false
C9	CE	MET- 67	3.22	0	Hydrophobic	false
C16	CG1	VAL- 73	4.31	0	Hydrophobic	false
N2	OE1	GLN- 123	3	147.27	H-Bond (Ligand Donor)	false
O3	N	ASP- 124	3.48	144.5	H-Bond (Protein Donor)	false
O1	NZ	LYS- 211	2.95	0	Ionic (Protein Cationic)	false
O2	NZ	LYS- 211	2.88	0	Ionic (Protein Cationic)	false
O2	NZ	LYS- 211	2.88	158.43	H-Bond (Protein Donor)	false
O2	N	ASN- 220	3.01	150.12	H-Bond (Protein Donor)	false
O4	ND2	ASN- 220	2.59	149.2	H-Bond (Protein Donor)	false
C12	CB	ASN- 220	4.05	0	Hydrophobic	false
C1	CB	ASN- 220	4.02	0	Hydrophobic	false
OXT	ZN	ZN- 302	2.44	0	Metal Acceptor	false
O1	ZN	ZN- 303	2.2	0	Metal Acceptor	false