scPDB - 3hy7 entry

Protein Data Bank Entry:

PDB ID : 3hy7

Resolution :1.690 Å

Experimental Method : X-ray

Deposition Date : 2009-06-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	A disintegrin and metalloproteinase with thrombospondin motifs 5
ID:	ATS5_HUMAN
AC:	Q9UNA0
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24

Chains:

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

Ligand binding site composition:

B-Factor:	18.930
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.008	567.000

% Hydrophobic	% Polar
44.05	55.95
According to VolSite

Ligand :

HET Code:	097
Formula:	C15H29N3O5
Molecular weight:	331.408 g/mol
DrugBank ID:	DB00786
Buried Surface Area:	57.39 %
Polar Surface area:	127.76 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	0
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
12.2903	8.6973	32.9376

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
C9	CB	ASP- 377	3.45	0	Hydrophobic	false
O1	N	LEU- 379	2.57	149.07	H-Bond (Protein Donor)	false
N3	O	GLY- 380	2.96	165.38	H-Bond (Ligand Donor)	false
C3	CG2	THR- 407	4.17	0	Hydrophobic	false
C3	CB	HIS- 410	4.24	0	Hydrophobic	false
N1	O	SER- 441	3.18	170.67	H-Bond (Ligand Donor)	false
C8	CG1	ILE- 442	3.8	0	Hydrophobic	false
O2	N	LEU- 443	2.57	149.12	H-Bond (Protein Donor)	false
O3	ZN	ZN- 901	2.22	0	Metal Acceptor	false
O4	ZN	ZN- 901	2.07	0	Metal Acceptor	false