scPDB - 2rjp entry

Protein Data Bank Entry:

PDB ID : 2rjp

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2007-10-15

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 4
ID:	ATS4_HUMAN
AC:	O75173
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24.82

Chains:

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

Ligand binding site composition:

B-Factor:	44.107
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.508	2018.250

% Hydrophobic	% Polar
40.47	59.53
According to VolSite

Ligand :

HET Code:	886
Formula:	C28H30NO6S
Molecular weight:	508.606 g/mol
DrugBank ID:	-
Buried Surface Area:	57.35 %
Polar Surface area:	120.98 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
40.5454	4.28056	63.5892

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
O1	ZN	ZN- 1	1.8	0	Metal Acceptor	false
C28	CB	ALA- 252	4.4	0	Hydrophobic	false
C21	CB	ALA- 252	3.82	0	Hydrophobic	false
O4	N	LEU- 330	3.15	161.15	H-Bond (Protein Donor)	false
C11	CB	LEU- 330	3.78	0	Hydrophobic	false
O4	N	GLY- 331	3.45	157.6	H-Bond (Protein Donor)	false
C1	CE	MET- 332	3.68	0	Hydrophobic	false
C22	CD1	PHE- 357	3.21	0	Hydrophobic	false
C18	CB	PHE- 357	3.79	0	Hydrophobic	false
C19	CB	PHE- 357	3.35	0	Hydrophobic	false
C10	CG2	THR- 358	4.09	0	Hydrophobic	false
C20	CB	ALA- 360	3.8	0	Hydrophobic	false
C13	CB	HIS- 361	3.95	0	Hydrophobic	false
O2	NE2	GLN- 362	3.25	142.01	H-Bond (Protein Donor)	false
C20	CG2	VAL- 390	3.68	0	Hydrophobic	false
C14	SD	MET- 395	3.44	0	Hydrophobic	false
C18	CG2	VAL- 398	4.01	0	Hydrophobic	false
C23	CB	VAL- 398	4.01	0	Hydrophobic	false
C24	CG2	VAL- 398	3.57	0	Hydrophobic	false
C28	CB	PRO- 403	4.24	0	Hydrophobic	false