scPDB - 3aje entry

Protein Data Bank Entry:

PDB ID : 3aje

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2010-06-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Threonylcarbamoyl-AMP synthase
ID:	SUA5_SULTO
AC:	Q970S6
Organism:	Sulfolobus tokodaii
Reign:	Archaea
TaxID:	273063
EC Number:	2.7.7.87

Chains:

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

Ligand binding site composition:

B-Factor:	23.138
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.234	580.500

% Hydrophobic	% Polar
40.70	59.30
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	63.25 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
46.5626	38.6004	20.684

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
O2B	NH1	ARG- 59	3.15	144.41	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 59	3	152.65	H-Bond (Protein Donor)	false
O2B	CZ	ARG- 59	3.52	0	Ionic (Protein Cationic)	false
O3'	OD1	ASN- 63	2.54	152.43	H-Bond (Ligand Donor)	false
C3'	CG	PRO- 64	4.14	0	Hydrophobic	false
O2A	N	ILE- 66	3.27	148.88	H-Bond (Protein Donor)	false
C5'	CD1	ILE- 66	4.4	0	Hydrophobic	false
N6	OG1	THR- 118	2.81	170.63	H-Bond (Ligand Donor)	false
O2G	OG	SER- 144	2.61	123.78	H-Bond (Protein Donor)	false
O1B	N	SER- 144	2.85	151.79	H-Bond (Protein Donor)	false
C4'	CD1	ILE- 184	4.06	0	Hydrophobic	false
C1'	CD1	ILE- 184	3.76	0	Hydrophobic	false
O1A	NH2	ARG- 196	3.42	147.23	H-Bond (Protein Donor)	false
O1A	NH1	ARG- 196	3.41	147.12	H-Bond (Protein Donor)	false
O5'	NH1	ARG- 196	3.03	141.21	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 196	3.86	0	Ionic (Protein Cationic)	false
O1B	OH	TYR- 237	2.83	142.81	H-Bond (Protein Donor)	false
O1A	N	THR- 353	2.98	140.39	H-Bond (Protein Donor)	false
O1A	N	THR- 353	2.98	0	Ionic (Protein Cationic)	false
O2A	N	THR- 353	3.55	0	Ionic (Protein Cationic)	false
N7	O	HOH- 355	3.22	179.97	H-Bond (Protein Donor)	false
O5'	O	HOH- 621	3.24	136.47	H-Bond (Protein Donor)	false