scPDB - 3hyg entry

Protein Data Bank Entry:

PDB ID : 3hyg

Resolution :1.400 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:	10.738
Number of residues:	27
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.877	479.250

% Hydrophobic	% Polar
42.96	57.04
According to VolSite

Ligand :

HET Code:	099
Formula:	C20H22N2O5
Molecular weight:	370.399 g/mol
DrugBank ID:	DB06837
Buried Surface Area:	63.29 %
Polar Surface area:	118.89 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
12.9261	8.79556	33.7262

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
C1	CB	ASP- 377	3.79	0	Hydrophobic	false
C5	CB	ASP- 377	3.6	0	Hydrophobic	false
C11	CG2	THR- 378	3.49	0	Hydrophobic	false
C6	CD1	LEU- 379	4.49	0	Hydrophobic	false
C18	CD1	LEU- 379	3.99	0	Hydrophobic	false
O27	N	LEU- 379	2.75	143.15	H-Bond (Protein Donor)	false
N21	O	GLY- 380	2.94	158.43	H-Bond (Ligand Donor)	false
C3	CB	PHE- 406	4.35	0	Hydrophobic	false
C6	CB	THR- 407	4.02	0	Hydrophobic	false
C12	CB	HIS- 410	4.35	0	Hydrophobic	false
O23	O	SER- 440	2.64	168.32	H-Bond (Ligand Donor)	false
N22	O	SER- 441	2.94	170.62	H-Bond (Ligand Donor)	false
C4	CG2	ILE- 442	3.83	0	Hydrophobic	false
C2	CG1	ILE- 442	3.71	0	Hydrophobic	false
C7	CG	LEU- 443	3.48	0	Hydrophobic	false
C13	CB	LEU- 443	4.34	0	Hydrophobic	false
C3	CD1	LEU- 443	3.53	0	Hydrophobic	false
C18	CB	LEU- 443	4	0	Hydrophobic	false
O24	N	LEU- 443	2.78	157.29	H-Bond (Protein Donor)	false
O25	ZN	ZN- 901	2.18	0	Metal Acceptor	false
O26	ZN	ZN- 901	2.07	0	Metal Acceptor	false