scPDB - 3f2p entry

Protein Data Bank Entry:

PDB ID : 3f2p

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2008-10-30

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:	18.036
Number of residues:	24
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.084	290.250

% Hydrophobic	% Polar
41.86	58.14
According to VolSite

Ligand :

HET Code:	S3B
Formula:	C11H11O4
Molecular weight:	207.203 g/mol
DrugBank ID:	-
Buried Surface Area:	66.01 %
Polar Surface area:	66.43 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-10.1945	39.1932	3.47407

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
C9	CB	ASN- 112	3.79	0	Hydrophobic	false
C8	CZ	PHE- 130	3.96	0	Hydrophobic	false
C8	CD2	LEU- 133	3.31	0	Hydrophobic	false
C5	CG2	VAL- 139	3.84	0	Hydrophobic	false
C5	CB	HIS- 142	4	0	Hydrophobic	false
O14	OE2	GLU- 143	2.75	150.52	H-Bond (Protein Donor)	false
C5	CG2	ILE- 188	3.49	0	Hydrophobic	false
C8	CD2	LEU- 202	4.22	0	Hydrophobic	false
O6	NH2	ARG- 203	2.88	166.53	H-Bond (Protein Donor)	false
O15	NE2	HIS- 231	2.73	172.17	H-Bond (Protein Donor)	false
O14	ZN	ZN- 2005	2.59	0	Metal Acceptor	false
O15	ZN	ZN- 2005	2.06	0	Metal Acceptor	false