scPDB - 4eyb entry

Protein Data Bank Entry:

PDB ID : 4eyb

Resolution :1.160 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	14 %
B	86 %

Ligand binding site composition:

B-Factor:	11.744
Number of residues:	39
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	3
Water Molecules:	2
Cofactors:
Metals:	ZN ZN ZN

Cavity properties

Ligandability	Volume (Å3)
1.178	968.625

% Hydrophobic	% Polar
46.34	53.66
According to VolSite

Ligand :

HET Code:	0WO
Formula:	C19H20N3O6S
Molecular weight:	418.444 g/mol
DrugBank ID:	-
Buried Surface Area:	70.27 %
Polar Surface area:	177.3 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
0.116276	17.955	41.5707

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
CAB	CG2	THR- 34	3.58	0	Hydrophobic	false
CAA	CD2	LEU- 65	3.7	0	Hydrophobic	false
CAA	SD	MET- 67	4	0	Hydrophobic	false
N	O	GLY- 69	2.84	153.8	H-Bond (Ligand Donor)	false
CAA	CD1	PHE- 70	4.44	0	Hydrophobic	false
CAB	CE1	PHE- 70	3.91	0	Hydrophobic	false
SAR	CD1	PHE- 70	3.9	0	Hydrophobic	false
CAC	CG1	VAL- 73	4.31	0	Hydrophobic	false
CB	CH2	TRP- 93	4.46	0	Hydrophobic	false
CAA	CZ3	TRP- 93	3.56	0	Hydrophobic	false
CAJ	CB	HIS- 122	4.06	0	Hydrophobic	false
CAM	CB	GLN- 123	3.55	0	Hydrophobic	false
OAF	N	ASP- 124	3.35	147.54	H-Bond (Protein Donor)	false
CAI	CB	GLU- 152	4.18	0	Hydrophobic	false
CAK	CE	MET- 154	3.65	0	Hydrophobic	false
OAE	NZ	LYS- 211	2.8	150.86	H-Bond (Protein Donor)	false
OAE	NZ	LYS- 211	2.8	0	Ionic (Protein Cationic)	false
OAH	NZ	LYS- 211	3.11	0	Ionic (Protein Cationic)	false
OAE	N	ASN- 220	3.04	158.15	H-Bond (Protein Donor)	false
OXT	ND2	ASN- 220	2.95	131.35	H-Bond (Protein Donor)	false
CAB	CB	ASN- 220	3.82	0	Hydrophobic	false
O	ZN	ZN- 302	2.51	0	Metal Acceptor	false
OAH	ZN	ZN- 303	2.15	0	Metal Acceptor	false