scPDB - 1k7f entry

Protein Data Bank Entry:

PDB ID : 1k7f

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2001-10-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tryptophan synthase alpha chain
ID:	TRPA_SALTY
AC:	P00929
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	42.627
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.352	2197.125

% Hydrophobic	% Polar
50.54	49.46
According to VolSite

Ligand :

HET Code:	IAV
Formula:	C15H17N2O3
Molecular weight:	273.307 g/mol
DrugBank ID:	DB07953
Buried Surface Area:	61.22 %
Polar Surface area:	85.02 Å2

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

Mass center Coordinates

X	Y	Z
50.1564	26.3287	12.8646

Binding mode :

What is Poseview ?

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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
C14	CD1	PHE- 22	3.95	0	Hydrophobic	false
C15	CG	PHE- 22	4.46	0	Hydrophobic	false
C8	CB	ALA- 59	3.81	0	Hydrophobic	false
C14	CD1	ILE- 64	4.13	0	Hydrophobic	false
C15	CD1	LEU- 100	3.69	0	Hydrophobic	false
C4	CD1	LEU- 100	3.83	0	Hydrophobic	false
N1	OH	TYR- 102	3.49	160.1	H-Bond (Ligand Donor)	false
C4	CD1	LEU- 127	3.89	0	Hydrophobic	false
C6	CB	ALA- 129	3.37	0	Hydrophobic	false
C4	CD1	ILE- 153	3.96	0	Hydrophobic	false
O1	OH	TYR- 175	3	140.66	H-Bond (Protein Donor)	false
C15	CZ	TYR- 175	4.38	0	Hydrophobic	false
C9	CD1	LEU- 177	4.41	0	Hydrophobic	false
C9	CD1	PHE- 212	4.16	0	Hydrophobic	false
O2	N	GLY- 234	3.01	122.76	H-Bond (Protein Donor)	false
O2	N	SER- 235	2.83	156.53	H-Bond (Protein Donor)	false
O3	OG	SER- 235	3.12	142.07	H-Bond (Protein Donor)	false
O2	O	HOH- 413	3.21	165.39	H-Bond (Protein Donor)	false
O2	O	HOH- 440	3.24	179.98	H-Bond (Protein Donor)	false