scPDB - 1cg6 entry

Protein Data Bank Entry:

PDB ID : 1cg6

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 1999-03-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	S-methyl-5'-thioadenosine phosphorylase
ID:	MTAP_HUMAN
AC:	Q13126
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:	16.107
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.389	435.375

% Hydrophobic	% Polar
56.59	43.41
According to VolSite

Ligand :

HET Code:	MTA
Formula:	C11H15N5O3S
Molecular weight:	297.333 g/mol
DrugBank ID:	DB02282
Buried Surface Area:	69.9 %
Polar Surface area:	144.61 Å2

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

Mass center Coordinates

X	Y	Z
60.9647	16.9563	28.7582

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
CS	CG2	THR- 18	4.27	0	Hydrophobic	false
C3'	CG	PRO- 69	4.45	0	Hydrophobic	false
C1'	CB	ALA- 94	4.05	0	Hydrophobic	false
S5'	CZ	PHE- 177	3.6	0	Hydrophobic	false
C5'	CE1	PHE- 177	3.83	0	Hydrophobic	false
C2'	CB	ASN- 195	4.45	0	Hydrophobic	false
C5'	CE	MET- 196	4.26	0	Hydrophobic	false
C2'	CG	MET- 196	3.8	0	Hydrophobic	false
C3'	SD	MET- 196	3.78	0	Hydrophobic	false
O2'	N	MET- 196	2.95	142.13	H-Bond (Protein Donor)	false
N6	OD1	ASP- 220	3.04	153.45	H-Bond (Ligand Donor)	false
N6	OD1	ASP- 222	3.15	171.7	H-Bond (Ligand Donor)	false
S5'	CG1	VAL- 236	3.74	0	Hydrophobic	false
N1	O	HOH- 305	2.9	179.96	H-Bond (Protein Donor)	false