scPDB - 1jjt entry

Protein Data Bank Entry:

PDB ID : 1jjt

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2001-07-09

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:	Q79MP6_PSEAI
AC:	Q79MP6
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	287
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.823
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
0.680	472.500

% Hydrophobic	% Polar
57.86	42.14
According to VolSite

Ligand :

HET Code:	BDS
Formula:	C20H16O8
Molecular weight:	384.336 g/mol
DrugBank ID:	DB02154
Buried Surface Area:	61.37 %
Polar Surface area:	117.18 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	0
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
57.8516	24.1416	34.0295

Binding mode :

What is Poseview ?

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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
C8	CB	VAL- 25	3.29	0	Hydrophobic	false
C11	CG2	VAL- 25	4.25	0	Hydrophobic	false
C7	CG1	VAL- 25	3.3	0	Hydrophobic	false
C9	CG2	VAL- 25	3.31	0	Hydrophobic	false
C5	CZ3	TRP- 28	3.82	0	Hydrophobic	false
C19	CG1	VAL- 31	4.34	0	Hydrophobic	false
C11	CD1	PHE- 51	4.19	0	Hydrophobic	false
C8	CE1	PHE- 51	3.43	0	Hydrophobic	false
C11	CB	SER- 80	3.29	0	Hydrophobic	false
O17	NZ	LYS- 161	3.47	146.35	H-Bond (Protein Donor)	false
O18	NZ	LYS- 161	2.85	142.15	H-Bond (Protein Donor)	false
O17	NZ	LYS- 161	3.47	0	Ionic (Protein Cationic)	false
O18	NZ	LYS- 161	2.85	0	Ionic (Protein Cationic)	false
O4	ND2	ASN- 167	3.03	147.8	H-Bond (Protein Donor)	false
O18	N	ASN- 167	2.91	145.18	H-Bond (Protein Donor)	false
C15	CB	ASN- 167	3.62	0	Hydrophobic	false
C28	CB	HIS- 197	3.85	0	Hydrophobic	false
O3	ZN	ZN- 251	2.06	0	Metal Acceptor	false
O4	ZN	ZN- 251	2.7	0	Metal Acceptor	false
O3	ZN	ZN- 252	2.13	0	Metal Acceptor	false
O17	ZN	ZN- 252	2.43	0	Metal Acceptor	false