scPDB - 4h57 entry

Protein Data Bank Entry:

PDB ID : 4h57

Resolution :1.560 Å

Experimental Method : X-ray

Deposition Date : 2012-09-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.000	8.000	8.000	0.000	8.000	1

List of CHEMBLId :

CHEMBL3409510

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:	11.300
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.437	425.250

% Hydrophobic	% Polar
40.48	59.52
According to VolSite

Ligand :

HET Code:	0PJ
Formula:	C21H32N3O7P
Molecular weight:	469.468 g/mol
DrugBank ID:	-
Buried Surface Area:	51.59 %
Polar Surface area:	169.52 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
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
-11.138	40.4637	6.21137

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
N2	OD1	ASN- 112	3.16	149.04	H-Bond (Ligand Donor)	false
CD11	CB	ASN- 112	4.4	0	Hydrophobic	false
OXT	ND2	ASN- 112	3.04	173.75	H-Bond (Protein Donor)	false
N1	O	ALA- 113	2.79	122.15	H-Bond (Ligand Donor)	false
CD1	CZ	PHE- 130	4.33	0	Hydrophobic	false
CD11	CZ	PHE- 130	3.81	0	Hydrophobic	false
CD21	CE2	PHE- 130	4.21	0	Hydrophobic	false
CD1	CD2	LEU- 133	3.81	0	Hydrophobic	false
CD1	CG2	VAL- 139	3.83	0	Hydrophobic	false
CD2	CG2	VAL- 139	4.11	0	Hydrophobic	false
CD2	CB	HIS- 142	4.39	0	Hydrophobic	false
O21	OE1	GLU- 143	2.61	177.46	H-Bond (Protein Donor)	false
N1	OE2	GLU- 143	3.34	137.31	H-Bond (Ligand Donor)	false
C2	CE2	TYR- 157	4.08	0	Hydrophobic	false
N	OH	TYR- 157	3.29	130.32	H-Bond (Ligand Donor)	false
CD2	CG2	ILE- 188	4.04	0	Hydrophobic	false
CB1	CD2	LEU- 202	4.01	0	Hydrophobic	false
CD11	CD2	LEU- 202	4.04	0	Hydrophobic	false
CD21	CD1	LEU- 202	3.9	0	Hydrophobic	false
CG	CD2	LEU- 202	3.64	0	Hydrophobic	false
O	NH2	ARG- 203	2.89	142.45	H-Bond (Protein Donor)	false
O	NH1	ARG- 203	2.88	143.05	H-Bond (Protein Donor)	false
O11	NE2	HIS- 231	2.84	174.9	H-Bond (Protein Donor)	false
O11	ZN	ZN- 405	1.92	0	Metal Acceptor	false