scPDB - 4cjx entry

Protein Data Bank Entry:

PDB ID : 4cjx

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2013-12-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	C-1-tetrahydrofolate synthase, cytoplasmic, putative
ID:	Q57WP0_TRYB2
AC:	Q57WP0
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	185431
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	22.205
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.382	1059.750

% Hydrophobic	% Polar
53.18	46.82
According to VolSite

Ligand :

HET Code:	9L9
Formula:	C17H17N7O7
Molecular weight:	431.360 g/mol
DrugBank ID:	-
Buried Surface Area:	57.48 %
Polar Surface area:	243.98 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	6
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
28.414	4.97494	26.2533

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
CG	CG2	THR- 51	4.25	0	Hydrophobic	false
CG	CE1	TYR- 52	4.04	0	Hydrophobic	false
C6B	CB	TYR- 52	3.8	0	Hydrophobic	false
DuAr	DuAr	TYR- 52	3.79	0	Aromatic Face/Face	false
CG	CD1	LEU- 55	4.21	0	Hydrophobic	false
O8A	NZ	LYS- 56	2.61	149.9	H-Bond (Protein Donor)	false
N2A	O	VAL- 99	2.74	139.4	H-Bond (Ligand Donor)	false
N1	N	LEU- 101	3.21	171	H-Bond (Protein Donor)	false
N7	O	LEU- 101	2.82	155.24	H-Bond (Ligand Donor)	false
N2A	OD2	ASP- 123	2.91	168.32	H-Bond (Ligand Donor)	false
N3	OD1	ASP- 123	2.8	160.9	H-Bond (Ligand Donor)	false
C3B	CG2	THR- 238	4.21	0	Hydrophobic	false
CG	CD1	LEU- 252	3.79	0	Hydrophobic	false
CB	CB	PRO- 272	4	0	Hydrophobic	false
O	N	GLY- 273	2.6	123.95	H-Bond (Protein Donor)	false
C6B	CG2	THR- 279	4.36	0	Hydrophobic	false
C5B	CG2	VAL- 280	3.8	0	Hydrophobic	false
N3	O	HOH- 2034	3.33	121.33	H-Bond (Ligand Donor)	false
OXT	O	HOH- 2137	2.78	179.96	H-Bond (Protein Donor)	false