scPDB - 3t40 entry

Protein Data Bank Entry:

PDB ID : 3t40

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2011-07-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Indole-3-glycerol phosphate synthase
ID:	TRPC_MYCTU
AC:	P9WFX7
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	4.1.1.48

Chains:

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

Ligand binding site composition:

B-Factor:	26.734
Number of residues:	17
Including
Standard Amino Acids:	16
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.299	438.750

% Hydrophobic	% Polar
53.08	46.92
According to VolSite

Ligand :

HET Code:	3RG
Formula:	C9H7NO4
Molecular weight:	193.156 g/mol
DrugBank ID:	-
Buried Surface Area:	65.43 %
Polar Surface area:	92.29 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
13.674	1.94343	11.3315

Binding mode :

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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
CAE	CG1	VAL- 92	3.8	0	Hydrophobic	false
CAE	CB	GLU- 94	4.23	0	Hydrophobic	false
CA	CZ	PHE- 98	3.73	0	Hydrophobic	false
CAG	CE2	PHE- 98	3.28	0	Hydrophobic	false
CAG	CG	LYS- 119	4.3	0	Hydrophobic	false
CAM	CG	LYS- 119	4.26	0	Hydrophobic	false
CAH	CD2	LEU- 140	3.67	0	Hydrophobic	false
CAH	CD1	ILE- 142	4	0	Hydrophobic	false
OAB	OE2	GLU- 168	2.68	157.05	H-Bond (Ligand Donor)	false
OAB	OE1	GLU- 168	3.04	135.89	H-Bond (Ligand Donor)	false