scPDB - 4mvh entry

Protein Data Bank Entry:

PDB ID : 4mvh

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2013-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
ID:	PDE10_HUMAN
AC:	Q9Y233
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.4.17

Chains:

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

Ligand binding site composition:

B-Factor:	46.976
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.182	823.500

% Hydrophobic	% Polar
61.48	38.52
According to VolSite

Ligand :

HET Code:	2F5
Formula:	C22H19N5O3
Molecular weight:	401.418 g/mol
DrugBank ID:	-
Buried Surface Area:	60.32 %
Polar Surface area:	93.23 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-14.5329	41.2159	88.232

Binding mode :

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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
C25	CE2	TYR- 514	3.59	0	Hydrophobic	false
C27	CD2	LEU- 625	4.38	0	Hydrophobic	false
C24	CD2	LEU- 665	4.4	0	Hydrophobic	false
C28	CD2	LEU- 665	3.93	0	Hydrophobic	false
C24	CD1	ILE- 682	4.26	0	Hydrophobic	false
C14	CG2	ILE- 682	4.41	0	Hydrophobic	false
N04	OH	TYR- 683	2.89	168.93	H-Bond (Protein Donor)	false
C27	CZ	PHE- 686	4.01	0	Hydrophobic	false
C14	CE2	PHE- 686	3.5	0	Hydrophobic	false
C08	CB	PRO- 702	3.63	0	Hydrophobic	false
C10	CB	MET- 703	4.18	0	Hydrophobic	false
C12	SD	MET- 703	3.65	0	Hydrophobic	false
C13	CG	MET- 703	3.64	0	Hydrophobic	false
C08	CB	GLU- 711	3.79	0	Hydrophobic	false
C06	CG2	VAL- 712	4.01	0	Hydrophobic	false
N18	NE2	GLN- 716	3.23	165.41	H-Bond (Protein Donor)	false
C28	CZ	PHE- 719	4.15	0	Hydrophobic	false
C30	CD1	PHE- 719	3.35	0	Hydrophobic	false
C30	CB	PHE- 719	3.66	0	Hydrophobic	false