scPDB - 3up0 entry

Protein Data Bank Entry:

PDB ID : 3up0

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2011-11-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	aceDAF-12
ID:	H0USY8_9BILA
AC:	H0USY8
Organism:	Ancylostoma ceylanicum
Reign:	Eukaryota
TaxID:	53326
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	13.902
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.628	533.250

% Hydrophobic	% Polar
64.56	35.44
According to VolSite

Ligand :

HET Code:	D7S
Formula:	C27H41O3
Molecular weight:	413.613 g/mol
DrugBank ID:	-
Buried Surface Area:	69.63 %
Polar Surface area:	57.2 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	4
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
1.47547	-19.0144	28.0626

Binding mode :

What is Poseview ?

2D View
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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
C26	SD	MET- 469	4.44	0	Hydrophobic	false
C23	CE1	PHE- 478	4.19	0	Hydrophobic	false
C15	CG2	ILE- 488	4.07	0	Hydrophobic	false
C24	CG2	ILE- 491	3.76	0	Hydrophobic	false
C22	CG2	ILE- 491	4.41	0	Hydrophobic	false
C16	CG2	ILE- 491	4.15	0	Hydrophobic	false
C6	SD	MET- 492	3.98	0	Hydrophobic	false
C18	CG	MET- 492	4	0	Hydrophobic	false
C26	CG1	VAL- 494	3.71	0	Hydrophobic	false
O2	OG1	THR- 495	2.89	161.36	H-Bond (Protein Donor)	false
C18	CD2	LEU- 529	4.15	0	Hydrophobic	false
C19	CB	LEU- 529	4.3	0	Hydrophobic	false
C1	CG2	THR- 530	4.31	0	Hydrophobic	false
O3	CZ	ARG- 532	3.71	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 532	3.7	0	Ionic (Protein Cationic)	false
O3	NH2	ARG- 532	2.84	165.66	H-Bond (Protein Donor)	false
O2	NE	ARG- 532	3.05	156.68	H-Bond (Protein Donor)	false
O2	NH2	ARG- 532	3.47	135.23	H-Bond (Protein Donor)	false
C21	CG	ARG- 532	3.76	0	Hydrophobic	false
C21	CB	ARG- 536	4.47	0	Hydrophobic	false
C22	CB	TRP- 544	3.96	0	Hydrophobic	false
C17	CD2	TRP- 544	4.07	0	Hydrophobic	false
C14	CH2	TRP- 544	4.2	0	Hydrophobic	false
C12	CE2	TRP- 544	3.96	0	Hydrophobic	false
C9	CZ2	TRP- 544	4.24	0	Hydrophobic	false
C16	CE3	TRP- 544	4.36	0	Hydrophobic	false
O3	OG1	THR- 546	2.63	157.94	H-Bond (Protein Donor)	false
C25	CB	THR- 546	4.03	0	Hydrophobic	false
C16	CG2	VAL- 555	4.31	0	Hydrophobic	false
C15	CG1	VAL- 555	4.49	0	Hydrophobic	false
C6	CE	MET- 559	3.91	0	Hydrophobic	false
C5	CZ	PHE- 560	4.13	0	Hydrophobic	false
C4	CE1	PHE- 560	4.05	0	Hydrophobic	false
C1	CD1	PHE- 575	4.01	0	Hydrophobic	false
C2	CG2	ILE- 657	3.61	0	Hydrophobic	false
C4	CD2	LEU- 664	3.45	0	Hydrophobic	false