scPDB - 2a57 entry

Protein Data Bank Entry:

PDB ID : 2a57

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2005-06-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	6,7-dimethyl-8-ribityllumazine synthase
ID:	RIB4_SCHPO
AC:	Q9UUB1
Organism:	Schizosaccharomyces pombe
Reign:	Eukaryota
TaxID:	284812
EC Number:	2.5.1.78

Chains:

Chain Name:	Percentage of Residues within binding site
C	14 %
D	86 %

Ligand binding site composition:

B-Factor:	54.129
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.728	735.750

% Hydrophobic	% Polar
44.04	55.96
According to VolSite

Ligand :

HET Code:	CRM
Formula:	C14H17N4O9
Molecular weight:	385.306 g/mol
DrugBank ID:	DB03883
Buried Surface Area:	51 %
Polar Surface area:	211.91 Å2

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

Mass center Coordinates

X	Y	Z
59.8714	38.9231	8.987

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
C17	CZ	TYR- 27	3.68	0	Hydrophobic	false
O15	N	SER- 62	2.89	153.38	H-Bond (Protein Donor)	false
O19	N	TRP- 63	3.14	172.34	H-Bond (Protein Donor)	false
C20	CB	TRP- 63	3.67	0	Hydrophobic	false
O26	OE2	GLU- 64	2.6	171.8	H-Bond (Ligand Donor)	false
O21	OE2	GLU- 64	3.37	128.69	H-Bond (Ligand Donor)	false
O21	OE1	GLU- 64	2.76	170.89	H-Bond (Ligand Donor)	false
N1	O	VAL- 86	2.86	178.27	H-Bond (Ligand Donor)	false
O14	N	ILE- 88	3.32	165.32	H-Bond (Protein Donor)	false
C25	CG2	ILE- 118	3.57	0	Hydrophobic	false
C25	CB	LEU- 119	4.43	0	Hydrophobic	false
O26	N	LEU- 119	2.75	147.11	H-Bond (Protein Donor)	false
O23	O	LEU- 119	3.09	166.99	H-Bond (Ligand Donor)	false