scPDB - 2cjf entry

Protein Data Bank Entry:

PDB ID : 2cjf

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2006-03-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-dehydroquinate dehydratase
ID:	AROQ_STRCO
AC:	P15474
Organism:	Streptomyces coelicolor / M145)
Reign:	Bacteria
TaxID:	100226
EC Number:	4.2.1.10

Chains:

Chain Name:	Percentage of Residues within binding site
B	83 %
C	17 %

Ligand binding site composition:

B-Factor:	23.611
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.210	394.875

% Hydrophobic	% Polar
43.59	56.41
According to VolSite

Ligand :

HET Code:	RP4
Formula:	C19H17O5S
Molecular weight:	357.400 g/mol
DrugBank ID:	DB08485
Buried Surface Area:	79.06 %
Polar Surface area:	126.12 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
192.623	121.391	15.2862

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
S16	CB	ASN- 216	3.68	0	Hydrophobic	false
C15	CB	ASN- 216	4.12	0	Hydrophobic	false
C14	CD2	LEU- 217	4.39	0	Hydrophobic	false
S16	CD2	LEU- 217	3.93	0	Hydrophobic	false
C19	CB	LEU- 219	4.19	0	Hydrophobic	false
C22	CD1	LEU- 220	3.64	0	Hydrophobic	false
C20	CG	ARG- 223	3.57	0	Hydrophobic	false
C21	CD1	TYR- 228	3.02	0	Hydrophobic	false
C21	CB	TYR- 228	3.53	0	Hydrophobic	false
O1	ND2	ASN- 279	2.64	151.55	H-Bond (Protein Donor)	false
O5	OD1	ASN- 279	2.91	144.14	H-Bond (Ligand Donor)	false
O11	NE2	HIS- 285	2.57	157.72	H-Bond (Ligand Donor)	false
C4	CB	HIS- 306	4.39	0	Hydrophobic	false
O5	ND1	HIS- 306	3.29	153.2	H-Bond (Protein Donor)	false
O1	N	ILE- 307	2.94	141.98	H-Bond (Protein Donor)	false
O3	OG	SER- 308	2.81	170.21	H-Bond (Protein Donor)	false
O3	N	SER- 308	2.81	147.78	H-Bond (Protein Donor)	false
C12	CG2	ILE- 310	3.6	0	Hydrophobic	false
C10	CD	ARG- 317	4.47	0	Hydrophobic	false
O11	NH1	ARG- 317	3.18	157.92	H-Bond (Protein Donor)	false
O9	OD2	ASP- 492	3.13	164.36	H-Bond (Ligand Donor)	false
C24	CB	ASP- 492	3.6	0	Hydrophobic	false
C18	CG2	THR- 496	3.81	0	Hydrophobic	false