scPDB - 6tmn entry

Protein Data Bank Entry:

PDB ID : 6tmn

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 1987-06-29

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
E	100 %

Ligand binding site composition:

B-Factor:	11.084
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.349	401.625

% Hydrophobic	% Polar
44.54	55.46
According to VolSite

Ligand :

HET Code:	0PI
Formula:	C21H31N2O8P
Molecular weight:	470.453 g/mol
DrugBank ID:	-
Buried Surface Area:	49.92 %
Polar Surface area:	166.73 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
50.995	17.3322	-6.13428

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
N1	OD1	ASN- 112	3.14	151.83	H-Bond (Ligand Donor)	false
O3	ND2	ASN- 112	2.97	164.87	H-Bond (Protein Donor)	false
C4	CB	PHE- 114	4.31	0	Hydrophobic	false
C6	CB	ASN- 116	4.46	0	Hydrophobic	false
CD2	CZ	PHE- 130	4.39	0	Hydrophobic	false
CD11	CE1	PHE- 130	4.3	0	Hydrophobic	false
CD21	CZ	PHE- 130	3.72	0	Hydrophobic	false
CD2	CD2	LEU- 133	3.84	0	Hydrophobic	false
CD1	CG2	VAL- 139	4.24	0	Hydrophobic	false
CD2	CG2	VAL- 139	3.87	0	Hydrophobic	false
O11	OE2	GLU- 143	2.79	140	H-Bond (Protein Donor)	false
OS	OE2	GLU- 143	3.42	152.47	H-Bond (Protein Donor)	false
C2	CE1	TYR- 157	3.72	0	Hydrophobic	false
CD1	CG2	ILE- 188	4.24	0	Hydrophobic	false
CB1	CD2	LEU- 202	4.43	0	Hydrophobic	false
CD11	CD1	LEU- 202	4.47	0	Hydrophobic	false
CD21	CD2	LEU- 202	3.71	0	Hydrophobic	false
CG	CD2	LEU- 202	3.69	0	Hydrophobic	false
O	NH1	ARG- 203	2.93	145.38	H-Bond (Protein Donor)	false
O	NH2	ARG- 203	2.92	144.62	H-Bond (Protein Donor)	false
O21	NE2	HIS- 231	2.97	172.73	H-Bond (Protein Donor)	false
O21	ZN	ZN- 322	2.07	0	Metal Acceptor	false