scPDB - 4py0 entry

Protein Data Bank Entry:

PDB ID : 4py0

Resolution :3.100 Å

Experimental Method : X-ray

Deposition Date : 2014-03-25

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:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.536	266.625

% Hydrophobic	% Polar
50.63	49.37
According to VolSite

Ligand :

HET Code:	6AT
Formula:	C11H14N5O13P3S
Molecular weight:	549.241 g/mol
DrugBank ID:	-
Buried Surface Area:	76.64 %
Polar Surface area:	345.18 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-18.9596	-10.039	12.1778

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
OAE	CZ	ARG- 93	3.6	0	Ionic (Protein Cationic)	false
OAE	NH2	ARG- 93	2.76	171.85	H-Bond (Protein Donor)	false
O3'	O	CYS- 97	2.81	171.91	H-Bond (Ligand Donor)	false
C5'	CB	SER- 101	4.04	0	Hydrophobic	false
C1'	CG2	VAL- 102	4.04	0	Hydrophobic	false
S2	CG1	VAL- 102	4.16	0	Hydrophobic	false
C4'	CG2	VAL- 102	3.94	0	Hydrophobic	false
OAD	OH	TYR- 105	2.73	132.69	H-Bond (Protein Donor)	false
C5'	CE2	TYR- 105	4.48	0	Hydrophobic	false
C1'	CD2	TYR- 105	4.36	0	Hydrophobic	false
S2	CB	TYR- 105	4.3	0	Hydrophobic	false
CAA	CB	PHE- 106	4.48	0	Hydrophobic	false
S2	CB	SER- 156	3.78	0	Hydrophobic	false
OAH	N	CYS- 175	2.61	131.11	H-Bond (Protein Donor)	false
C5'	SG	CYS- 175	3.64	0	Hydrophobic	false
C3'	CB	CYS- 175	4.21	0	Hydrophobic	false
O3'	NZ	LYS- 179	2.81	138.43	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 179	2.92	133.98	H-Bond (Protein Donor)	false
O2'	ND1	HIS- 187	3.07	138.41	H-Bond (Protein Donor)	false
S2	CG1	VAL- 190	4.29	0	Hydrophobic	false
N7	ND2	ASN- 191	3.24	136.21	H-Bond (Protein Donor)	false
CAA	SG	CYS- 194	4.44	0	Hydrophobic	false
OAS	OH	TYR- 259	2.72	164.49	H-Bond (Protein Donor)	false
OAI	NE2	GLN- 263	3.16	137.97	H-Bond (Protein Donor)	false
OAJ	NE2	GLN- 263	2.79	158.28	H-Bond (Protein Donor)	false
OAK	NZ	LYS- 280	2.66	168.12	H-Bond (Protein Donor)	false
OAK	NZ	LYS- 280	2.66	0	Ionic (Protein Cationic)	false
OAD	NZ	LYS- 280	3.3	0	Ionic (Protein Cationic)	false