scPDB - 1qf2 entry

Protein Data Bank Entry:

PDB ID : 1qf2

Resolution :2.060 Å

Experimental Method : X-ray

Deposition Date : 1999-04-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thermolysin
ID:	THER_BACTH
AC:	P00800
Organism:	Bacillus thermoproteolyticus
Reign:	Bacteria
TaxID:	1427
EC Number:	3.4.24.27

Chains:

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

Ligand binding site composition:

B-Factor:	9.813
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.300	408.375

% Hydrophobic	% Polar
43.80	56.20
According to VolSite

Ligand :

HET Code:	TI3
Formula:	C22H23N2O4S
Molecular weight:	411.494 g/mol
DrugBank ID:	DB02669
Buried Surface Area:	51.6 %
Polar Surface area:	128.34 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
38.3078	38.885	-3.38162

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
N2	OD1	ASN- 112	3.09	142.33	H-Bond (Ligand Donor)	false
O2	ND2	ASN- 112	3.14	168.83	H-Bond (Protein Donor)	false
CE2	CD2	LEU- 133	3.53	0	Hydrophobic	false
CZ1	CG2	VAL- 139	3.58	0	Hydrophobic	false
CD1	CG1	VAL- 139	4.28	0	Hydrophobic	false
CE1	CG2	ILE- 188	3.83	0	Hydrophobic	false
CE2	CD2	LEU- 202	3.55	0	Hydrophobic	false
CZ1	CD2	LEU- 202	3.48	0	Hydrophobic	false
CE4	CD1	LEU- 202	3.36	0	Hydrophobic	false
O1	NH2	ARG- 203	2.91	132.98	H-Bond (Protein Donor)	false
O1	NH1	ARG- 203	2.65	144.97	H-Bond (Protein Donor)	false
CB3	CB	HIS- 231	4.45	0	Hydrophobic	false