scPDB - 4q36 entry

Protein Data Bank Entry:

PDB ID : 4q36

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2014-04-11

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:	47.444
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.281	1373.625

% Hydrophobic	% Polar
49.88	50.12
According to VolSite

Ligand :

HET Code:	CO8
Formula:	C29H46N7O17P3S
Molecular weight:	889.699 g/mol
DrugBank ID:	DB02910
Buried Surface Area:	59.9 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	26

Mass center Coordinates

X	Y	Z
-45.3162	4.95504	-9.38482

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
C5'	CD2	LEU- 195	3.67	0	Hydrophobic	false
CEP	CG1	VAL- 197	3.6	0	Hydrophobic	false
C3'	CG2	VAL- 197	3.92	0	Hydrophobic	false
N4P	O	VAL- 197	2.96	165.15	H-Bond (Ligand Donor)	false
O1'	N	VAL- 197	2.96	161.79	H-Bond (Protein Donor)	false
C6P	CB	GLU- 199	4.23	0	Hydrophobic	false
O4A	N	LEU- 204	2.74	168.95	H-Bond (Protein Donor)	false
CCP	CB	LEU- 204	4.24	0	Hydrophobic	false
CEP	CD2	LEU- 204	4.3	0	Hydrophobic	false
S1P	CB	SER- 236	3.76	0	Hydrophobic	false
C4'	CB	SER- 236	3.51	0	Hydrophobic	false
O5P	NE1	TRP- 237	3.02	144.91	H-Bond (Protein Donor)	false
CEP	CE	MET- 238	3.76	0	Hydrophobic	false
C6'	CG	MET- 238	3.93	0	Hydrophobic	false
C8'	SD	MET- 238	4.25	0	Hydrophobic	false
C6'	CG	LEU- 239	3.91	0	Hydrophobic	false
C5B	CD2	LEU- 247	4.27	0	Hydrophobic	false
C5B	CB	SER- 251	4.08	0	Hydrophobic	false
O1A	OG	SER- 251	2.59	166.48	H-Bond (Protein Donor)	false
O2A	N	ASN- 252	2.88	152.78	H-Bond (Protein Donor)	false
O4A	ND2	ASN- 252	2.75	157.15	H-Bond (Protein Donor)	false
O1A	N	ILE- 253	3.03	162.81	H-Bond (Protein Donor)	false
CCP	CD1	ILE- 253	4.46	0	Hydrophobic	false
C8'	CB	LEU- 256	4.21	0	Hydrophobic	false
C7'	CE2	TRP- 260	3.95	0	Hydrophobic	false
C5'	CZ2	TRP- 260	3.9	0	Hydrophobic	false
N6A	O	PHE- 281	3.11	140.88	H-Bond (Ligand Donor)	false
C6P	CD1	PHE- 281	3.93	0	Hydrophobic	false
C2P	CZ	PHE- 281	3.62	0	Hydrophobic	false
N3A	OG	SER- 297	3.16	168.75	H-Bond (Protein Donor)	false
C1B	CB	SER- 297	3.76	0	Hydrophobic	false
O7A	OG	SER- 298	2.51	134.97	H-Bond (Protein Donor)	false
O8A	OG	SER- 298	3.25	139.61	H-Bond (Protein Donor)	false
O8A	N	SER- 298	2.74	166.69	H-Bond (Protein Donor)	false
C1B	CB	LEU- 299	3.89	0	Hydrophobic	false
C4B	CB	LEU- 299	4.33	0	Hydrophobic	false