scPDB - 4ey2 entry

Protein Data Bank Entry:

PDB ID : 4ey2

Resolution :1.170 Å

Experimental Method : X-ray

Deposition Date : 2012-05-01

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	84 %
B	16 %

Ligand binding site composition:

B-Factor:	9.941
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
1.309	1319.625

% Hydrophobic	% Polar
48.34	51.66
According to VolSite

Ligand :

HET Code:	0RM
Formula:	C17H21N2O7S
Molecular weight:	397.423 g/mol
DrugBank ID:	-
Buried Surface Area:	71.42 %
Polar Surface area:	169.73 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-3.33226	8.97674	26.7181

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
C6	CG2	THR- 34	3.53	0	Hydrophobic	false
C26	CD2	LEU- 65	3.71	0	Hydrophobic	false
C19	CD2	LEU- 65	4.48	0	Hydrophobic	false
C26	SD	MET- 67	3.6	0	Hydrophobic	false
N14	O	GLY- 69	2.87	176.93	H-Bond (Ligand Donor)	false
C6	CD2	PHE- 70	3.79	0	Hydrophobic	false
C26	CB	PHE- 70	4.2	0	Hydrophobic	false
S1	CD2	PHE- 70	4.07	0	Hydrophobic	false
C10	CG1	VAL- 73	4.19	0	Hydrophobic	false
C5	CH2	TRP- 93	4.36	0	Hydrophobic	false
C26	CZ3	TRP- 93	4.04	0	Hydrophobic	false
O23	N	GLN- 123	3.09	165.78	H-Bond (Protein Donor)	false
C24	CB	GLN- 123	4.19	0	Hydrophobic	false
C22	CB	GLN- 123	3.59	0	Hydrophobic	false
O16	N	ASP- 124	3.05	157.31	H-Bond (Protein Donor)	false
C24	CE	MET- 154	4.25	0	Hydrophobic	false
O12	NZ	LYS- 211	3.04	153.17	H-Bond (Protein Donor)	false
O13	NZ	LYS- 211	2.81	126.78	H-Bond (Protein Donor)	false
O12	NZ	LYS- 211	3.04	0	Ionic (Protein Cationic)	false
O13	NZ	LYS- 211	2.81	0	Ionic (Protein Cationic)	false
O13	N	ASN- 220	3	152.08	H-Bond (Protein Donor)	false
C6	CB	ASN- 220	3.82	0	Hydrophobic	false
O12	ZN	ZN- 302	2.19	0	Metal Acceptor	false
O8	ZN	ZN- 303	2.49	0	Metal Acceptor	false