scPDB - 4c1f entry

Protein Data Bank Entry:

PDB ID : 4c1f

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2013-08-12

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:	BLAB_SERMA
AC:	P52699
Organism:	Serratia marcescens
Reign:	Bacteria
TaxID:	615
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	95 %
B	5 %

Ligand binding site composition:

B-Factor:	24.778
Number of residues:	24
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
0.869	772.875

% Hydrophobic	% Polar
47.60	52.40
According to VolSite

Ligand :

HET Code:	X8Z
Formula:	C9H14NO3S
Molecular weight:	216.277 g/mol
DrugBank ID:	DB01197
Buried Surface Area:	69.54 %
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
17.0283	12.5552	8.49743

Binding mode :

What is Poseview ?

2D View
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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
C3	CG2	VAL- 43	4.28	0	Hydrophobic	false
C6	CE3	TRP- 46	3.36	0	Hydrophobic	false
C3	CG1	VAL- 49	4.44	0	Hydrophobic	false
C7	CG1	VAL- 49	4.44	0	Hydrophobic	false
C3	CE1	PHE- 69	3.96	0	Hydrophobic	false
C1	CB	HIS- 97	4.26	0	Hydrophobic	false
C3	CB	ASP- 99	4.19	0	Hydrophobic	false
S	SG	CYS- 176	3.96	0	Hydrophobic	false
O2	NZ	LYS- 179	3.72	0	Ionic (Protein Cationic)	false
C6	CG	GLU- 217	4.11	0	Hydrophobic	false