scPDB - 2r9w entry

Protein Data Bank Entry:

PDB ID : 2r9w

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-09-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-lactamase
ID:	AMPC_ECOLI
AC:	P00811
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.5.2.6

Chains:

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

Ligand binding site composition:

B-Factor:	17.166
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.634	621.000

% Hydrophobic	% Polar
32.61	67.39
According to VolSite

Ligand :

HET Code:	23C
Formula:	C22H13NO6
Molecular weight:	387.342 g/mol
DrugBank ID:	DB06922
Buried Surface Area:	47.5 %
Polar Surface area:	117.64 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
22.6642	6.68955	14.2443

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
O	N	SER- 64	3.36	140.52	H-Bond (Protein Donor)	false
CAI	CG	LEU- 119	3.64	0	Hydrophobic	false
CAX	CD2	LEU- 119	3.54	0	Hydrophobic	false
CD1	CD1	LEU- 119	3.82	0	Hydrophobic	false
CAI	CG	GLN- 120	3.39	0	Hydrophobic	false
CB	CE1	TYR- 150	4.43	0	Hydrophobic	false
OAC	ND2	ASN- 152	3.21	164.37	H-Bond (Protein Donor)	false
CAK	CG2	VAL- 211	4.12	0	Hydrophobic	false
CAO	CG	TYR- 221	3.43	0	Hydrophobic	false
CAN	CD1	LEU- 293	3.85	0	Hydrophobic	false
O	N	ALA- 318	2.9	154.93	H-Bond (Protein Donor)	false
CAP	CB	THR- 319	4.2	0	Hydrophobic	false
OAE	N	GLY- 320	2.81	149.16	H-Bond (Protein Donor)	false