scPDB - 3t1t entry

Protein Data Bank Entry:

PDB ID : 3t1t

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-07-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable gliding protein mglA
ID:	Q5SJ82_THET8
AC:	Q5SJ82
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	7 %
C	93 %

Ligand binding site composition:

B-Factor:	21.124
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.169	1201.500

% Hydrophobic	% Polar
40.73	59.27
According to VolSite

Ligand :

HET Code:	GDP
Formula:	C10H12N5O11P2
Molecular weight:	440.177 g/mol
DrugBank ID:	DB04315
Buried Surface Area:	61.99 %
Polar Surface area:	276.39 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
16.0924	1.24182	-60.7477

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	N	LEU- 22	3.16	142.14	H-Bond (Protein Donor)	false
C5'	CB	LEU- 22	3.87	0	Hydrophobic	false
O1B	N	GLY- 24	3.02	145.99	H-Bond (Protein Donor)	false
O3A	N	GLY- 24	3.24	140.61	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 25	2.75	157.54	H-Bond (Protein Donor)	false
O1B	N	LYS- 25	2.9	150.11	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 25	2.75	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 25	3.87	0	Ionic (Protein Cationic)	false
O3B	OG1	THR- 26	2.59	151.09	H-Bond (Protein Donor)	false
O3B	N	THR- 26	2.74	166.36	H-Bond (Protein Donor)	false
O2A	OG1	THR- 27	2.64	153.46	H-Bond (Protein Donor)	false
O2A	N	THR- 27	2.78	162.3	H-Bond (Protein Donor)	false
O2B	N	GLY- 81	2.64	158.62	H-Bond (Protein Donor)	false
N7	ND2	ASN- 141	3.08	150.56	H-Bond (Protein Donor)	false
O6	N	LYS- 142	3.47	120.29	H-Bond (Protein Donor)	false
N1	OD1	ASP- 144	2.88	157.75	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 144	3.27	132.03	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 144	3.08	137.52	H-Bond (Ligand Donor)	false
C2'	CG2	THR- 172	4.23	0	Hydrophobic	false