scPDB - 3b8z entry

Protein Data Bank Entry:

PDB ID : 3b8z

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2007-11-02

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:	16.295
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.937	580.500

% Hydrophobic	% Polar
40.12	59.88
According to VolSite

Ligand :

HET Code:	294
Formula:	C19H18F3NO6S
Molecular weight:	445.410 g/mol
DrugBank ID:	DB06945
Buried Surface Area:	61.65 %
Polar Surface area:	110.31 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
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
13.6528	9.8789	34.8696

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
O13	N	LEU- 379	2.79	164.38	H-Bond (Protein Donor)	false
C15	CB	LEU- 379	4.18	0	Hydrophobic	false
O13	N	GLY- 380	3.15	150.12	H-Bond (Protein Donor)	false
F28	CB	HIS- 403	4.05	0	Hydrophobic	false
C25	CB	HIS- 403	3.78	0	Hydrophobic	false
C27	CB	PHE- 406	4.11	0	Hydrophobic	false
F28	CD1	PHE- 406	3.4	0	Hydrophobic	false
F29	CG	PHE- 406	4.11	0	Hydrophobic	false
C24	CB	PHE- 406	3.69	0	Hydrophobic	false
C26	CB	THR- 407	4.48	0	Hydrophobic	false
C16	CG2	THR- 407	3.91	0	Hydrophobic	false
C21	CB	HIS- 410	4.26	0	Hydrophobic	false
C16	CB	HIS- 410	3.94	0	Hydrophobic	false
DuAr	DuAr	HIS- 410	3.95	0	Aromatic Face/Face	false
O1	OE2	GLU- 411	2.6	165.68	H-Bond (Protein Donor)	false
C9	CB	SER- 441	4.01	0	Hydrophobic	false
F30	CB	LEU- 443	4.21	0	Hydrophobic	false
C18	CD2	LEU- 443	3.83	0	Hydrophobic	false
C26	CD2	LEU- 443	3.75	0	Hydrophobic	false
C25	CD2	LEU- 443	3.69	0	Hydrophobic	false
C23	CD1	ILE- 446	3.71	0	Hydrophobic	false
F29	CG1	ILE- 446	3.5	0	Hydrophobic	false
O1	ZN	ZN- 901	2.26	0	Metal Acceptor	false
O4	ZN	ZN- 901	2.01	0	Metal Acceptor	false