scPDB - 1jcm entry

Protein Data Bank Entry:

PDB ID : 1jcm

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2001-06-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tryptophan biosynthesis protein TrpCF
ID:	TRPC_ECOLI
AC:	P00909
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	4.1.1.48

Chains:

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

Ligand binding site composition:

B-Factor:	47.734
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.126	259.875

% Hydrophobic	% Polar
59.74	40.26
According to VolSite

Ligand :

HET Code:	137
Formula:	C12H15NO9P
Molecular weight:	348.223 g/mol
DrugBank ID:	DB03543
Buried Surface Area:	71.8 %
Polar Surface area:	195.08 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
20.5737	39.3409	67.778

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
C5	CD1	ILE- 8	3.72	0	Hydrophobic	false
O3'	OE1	GLU- 53	2.64	137.8	H-Bond (Ligand Donor)	false
O1P	NZ	LYS- 55	2.85	174.56	H-Bond (Protein Donor)	false
O1P	NZ	LYS- 55	2.85	0	Ionic (Protein Cationic)	false
O71	NZ	LYS- 55	3.67	0	Ionic (Protein Cationic)	false
C6	CG	PRO- 59	3.62	0	Hydrophobic	false
O72	N	SER- 60	3.15	146.95	H-Bond (Protein Donor)	false
O72	OG	SER- 60	2.56	152.76	H-Bond (Protein Donor)	false
C1'	CE2	PHE- 93	3.77	0	Hydrophobic	false
C2	CZ	PHE- 93	3.49	0	Hydrophobic	false
C1	CD	ARG- 186	4.27	0	Hydrophobic	false
C4	CD2	LEU- 188	3.56	0	Hydrophobic	false
C6	CD2	LEU- 191	3.45	0	Hydrophobic	false
O4'	OG	SER- 215	2.55	148.76	H-Bond (Ligand Donor)	false
O3P	N	GLY- 216	3.1	172.05	H-Bond (Protein Donor)	false
C4'	CD2	LEU- 234	3.61	0	Hydrophobic	false
O2P	N	GLY- 236	2.67	166.23	H-Bond (Protein Donor)	false
O1P	OG	SER- 237	3.15	150.7	H-Bond (Protein Donor)	false
O1P	N	SER- 237	2.6	171.49	H-Bond (Protein Donor)	false
O2P	O	HOH- 716	2.73	179.96	H-Bond (Protein Donor)	false