scPDB - 4ntj entry

Protein Data Bank Entry:

PDB ID : 4ntj

Resolution :2.620 Å

Experimental Method : X-ray

Deposition Date : 2013-12-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	P2Y purinoceptor 12
ID:	P2Y12_HUMAN
AC:	Q9H244
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.574	455.625

% Hydrophobic	% Polar
50.37	49.63
According to VolSite

Ligand :

HET Code:	AZJ
Formula:	C23H26N4O5S
Molecular weight:	470.541 g/mol
DrugBank ID:	-
Buried Surface Area:	65.18 %
Polar Surface area:	137.83 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
16.9578	100.822	50.7483

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
CAB	CG2	VAL- 102	3.86	0	Hydrophobic	false
CAB	CD2	TYR- 105	3.86	0	Hydrophobic	false
CAO	CB	TYR- 105	3.94	0	Hydrophobic	false
CAR	CE2	TYR- 105	4.38	0	Hydrophobic	false
CAS	CE1	TYR- 105	3.51	0	Hydrophobic	false
CAN	CB	TYR- 105	3.49	0	Hydrophobic	false
CAO	CB	PHE- 106	4.18	0	Hydrophobic	false
CAA	SD	MET- 152	4.4	0	Hydrophobic	false
CAA	CD1	LEU- 155	3.92	0	Hydrophobic	false
CAO	CG1	VAL- 190	4.41	0	Hydrophobic	false
CAN	CG1	VAL- 190	3.91	0	Hydrophobic	false
CAN	SG	CYS- 194	4.14	0	Hydrophobic	false
CAA	SG	CYS- 194	3.64	0	Hydrophobic	false
CAQ	CZ	PHE- 252	3.97	0	Hydrophobic	false
CAI	CB	ALA- 255	4.35	0	Hydrophobic	false
OAD	NE	ARG- 256	3.18	145.4	H-Bond (Protein Donor)	false
CAK	CB	ARG- 256	4.07	0	Hydrophobic	false
CAM	CG	ARG- 256	3.62	0	Hydrophobic	false
CAL	CB	TYR- 259	3.88	0	Hydrophobic	false
CAL	CD1	LEU- 276	3.71	0	Hydrophobic	false
CAJ	CG1	VAL- 279	4.26	0	Hydrophobic	false
CBE	CE	LYS- 280	4.23	0	Hydrophobic	false
CAJ	CB	LYS- 280	3.91	0	Hydrophobic	false
CAK	CG	LYS- 280	3.8	0	Hydrophobic	false