scPDB - 4e1b entry

Protein Data Bank Entry:

PDB ID : 4e1b

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-03-06

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:	10.972
Number of residues:	44
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.325	418.500

% Hydrophobic	% Polar
49.19	50.81
According to VolSite

Ligand :

HET Code:	TXA
Formula:	C15H19N6O11P
Molecular weight:	490.319 g/mol
DrugBank ID:	-
Buried Surface Area:	70.39 %
Polar Surface area:	277.16 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-2.78706	21.2339	19.2023

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
CGX	CG2	THR- 34	4.32	0	Hydrophobic	false
CBX	CG2	VAL- 37	4.13	0	Hydrophobic	false
O5'	NH2	ARG- 59	3.06	135.76	H-Bond (Protein Donor)	false
O3'	NH2	ARG- 59	3.47	123.6	H-Bond (Protein Donor)	false
O3'	OD1	ASN- 63	2.6	174.92	H-Bond (Ligand Donor)	false
C2'	CG	PRO- 64	4.15	0	Hydrophobic	false
C5'	CG1	ILE- 66	3.82	0	Hydrophobic	false
C4'	CD1	ILE- 66	4.33	0	Hydrophobic	false
OGX	NE2	HIS- 68	2.65	142.65	H-Bond (Ligand Donor)	false
N6	OG1	THR- 118	2.85	169.36	H-Bond (Ligand Donor)	false
OGX	NH1	ARG- 122	3.4	137.72	H-Bond (Protein Donor)	false
OGX	NE	ARG- 122	2.95	169.02	H-Bond (Protein Donor)	false
OP2	N	SER- 144	3.39	126.21	H-Bond (Protein Donor)	false
OP3	N	SER- 144	2.92	165.01	H-Bond (Protein Donor)	false
OXT	OG	SER- 182	2.7	159.66	H-Bond (Protein Donor)	false
OX	OG	SER- 182	3.48	137.93	H-Bond (Protein Donor)	false
OX	N	SER- 182	2.84	161.75	H-Bond (Protein Donor)	false
C4'	CD1	ILE- 184	4.47	0	Hydrophobic	false
C1'	CD1	ILE- 184	3.66	0	Hydrophobic	false
OXT	NH2	ARG- 196	3.08	125.61	H-Bond (Protein Donor)	false
OP1	NH1	ARG- 196	2.61	146.21	H-Bond (Protein Donor)	false
OP1	CZ	ARG- 196	3.76	0	Ionic (Protein Cationic)	false
OP3	MG	MG- 2001	2.33	0	Metal Acceptor	false
N7	O	HOH- 2102	2.92	179.95	H-Bond (Protein Donor)	false