scPDB - 4gp6 entry

Protein Data Bank Entry:

PDB ID : 4gp6

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2012-08-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Metallophosphoesterase
ID:	A3DJ38_CLOTH
AC:	A3DJ38
Organism:	Clostridium thermocellum
Reign:	Bacteria
TaxID:	203119
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.461
Number of residues:	24
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.318	813.375

% Hydrophobic	% Polar
36.51	63.49
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	48.97 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
33.9952	4.74767	161.826

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
O3B	N	GLY- 18	2.94	161.65	H-Bond (Protein Donor)	false
O2B	N	GLY- 20	3.08	137.99	H-Bond (Protein Donor)	false
O3A	N	GLY- 20	3.07	132.38	H-Bond (Protein Donor)	false
O2B	N	LYS- 21	2.92	145.27	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 21	2.68	161.35	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 21	2.68	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 21	3.93	0	Ionic (Protein Cationic)	false
O1B	N	SER- 22	2.93	166	H-Bond (Protein Donor)	false
O2A	OG1	THR- 23	2.81	153.03	H-Bond (Protein Donor)	false
O2A	N	THR- 23	2.83	155.79	H-Bond (Protein Donor)	false
C4'	CB	ARG- 116	3.99	0	Hydrophobic	false
C1'	CD	ARG- 116	4.27	0	Hydrophobic	false
DuAr	CZ	ARG- 116	3.78	17.12	Pi/Cation	false
O3B	NH1	ARG- 120	2.73	157.27	H-Bond (Protein Donor)	false
O3B	CZ	ARG- 120	3.68	0	Ionic (Protein Cationic)	false
O1A	CZ	ARG- 120	3.72	0	Ionic (Protein Cationic)	false
C4'	CG	ARG- 120	3.95	0	Hydrophobic	false
O1B	MG	MG- 1002	2.13	0	Metal Acceptor	false