scPDB - 4mfq entry

Protein Data Bank Entry:

PDB ID : 4mfq

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-08-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q70AY4_ACTTI
AC:	Q70AY4
Organism:	Actinoplanes teichomyceticus
Reign:	Bacteria
TaxID:	1867
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.755
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.431	1269.000

% Hydrophobic	% Polar
52.13	47.87
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	55.38 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
26.3776	35.7017	-13.1251

Binding mode :

What is Poseview ?

2D View
3D View

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
CDP	CG1	VAL- 197	3.71	0	Hydrophobic	false
N4P	O	VAL- 197	3.23	152.73	H-Bond (Ligand Donor)	false
C6P	CB	GLU- 199	4.39	0	Hydrophobic	false
O4A	N	LEU- 204	2.68	157.54	H-Bond (Protein Donor)	false
CCP	CB	LEU- 204	4.39	0	Hydrophobic	false
CDP	CG	LEU- 204	4.38	0	Hydrophobic	false
S1P	CB	SER- 236	3.68	0	Hydrophobic	false
O5P	NE1	TRP- 237	3.38	137.79	H-Bond (Protein Donor)	false
CDP	SD	MET- 238	4.49	0	Hydrophobic	false
S1P	CE	MET- 238	4.47	0	Hydrophobic	false
C5B	CD2	LEU- 247	4.23	0	Hydrophobic	false
C5B	CB	SER- 251	4.22	0	Hydrophobic	false
O2A	OG	SER- 251	2.54	152.42	H-Bond (Protein Donor)	false
O1A	N	ASN- 252	2.9	153.25	H-Bond (Protein Donor)	false
O4A	ND2	ASN- 252	2.92	162.09	H-Bond (Protein Donor)	false
O2A	N	ILE- 253	2.9	163.13	H-Bond (Protein Donor)	false
N6A	O	PHE- 281	3.08	150.5	H-Bond (Ligand Donor)	false
C6P	CD1	PHE- 281	3.86	0	Hydrophobic	false
C2P	CE2	PHE- 281	3.49	0	Hydrophobic	false
N3A	OG	SER- 297	3.19	170.2	H-Bond (Protein Donor)	false
C1B	CB	SER- 297	3.84	0	Hydrophobic	false
O8A	N	SER- 298	3	159.25	H-Bond (Protein Donor)	false
C1B	CB	LEU- 299	3.99	0	Hydrophobic	false
C4B	CB	LEU- 299	4.41	0	Hydrophobic	false
N1A	O	HOH- 658	3.03	179.96	H-Bond (Protein Donor)	false