scPDB - 2bt4 entry

Protein Data Bank Entry:

PDB ID : 2bt4

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2005-05-26

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
J	9 %
L	91 %

Ligand binding site composition:

B-Factor:	14.690
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.014	364.500

% Hydrophobic	% Polar
38.89	61.11
According to VolSite

Ligand :

HET Code:	CA2
Formula:	C16H21O6
Molecular weight:	309.334 g/mol
DrugBank ID:	DB04656
Buried Surface Area:	82.11 %
Polar Surface area:	110.05 Å2

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

Mass center Coordinates

X	Y	Z
-1.43436	-14.0475	24.5837

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
C10	CB	ASN- 2016	3.46	0	Hydrophobic	false
C12	CD2	LEU- 2017	4.38	0	Hydrophobic	false
C9	CD2	LEU- 2017	3.84	0	Hydrophobic	false
C16	CB	LEU- 2019	3.67	0	Hydrophobic	false
C13	CD1	LEU- 2020	3.86	0	Hydrophobic	false
C15	CG	ARG- 2023	3.65	0	Hydrophobic	false
C2	CE2	TYR- 2028	4.09	0	Hydrophobic	false
C13	CD1	TYR- 2028	3.25	0	Hydrophobic	false
C14	CB	TYR- 2028	3.94	0	Hydrophobic	false
O2	ND2	ASN- 2079	2.74	149.29	H-Bond (Protein Donor)	false
O3	OD1	ASN- 2079	2.81	130.29	H-Bond (Ligand Donor)	false
C3	CB	ALA- 2081	4.05	0	Hydrophobic	false
C9	CB	ALA- 2081	4.15	0	Hydrophobic	false
O5	NE2	HIS- 2085	2.6	169.56	H-Bond (Ligand Donor)	false
O2	N	ILE- 2107	2.84	159.78	H-Bond (Protein Donor)	false
O1	OG	SER- 2108	2.8	157.09	H-Bond (Protein Donor)	false
O1	N	SER- 2108	2.96	160.32	H-Bond (Protein Donor)	false
C6	CG2	ILE- 2110	3.79	0	Hydrophobic	false
O5	NH1	ARG- 2117	3.13	155.6	H-Bond (Protein Donor)	false
O4	OD2	ASP- 2292	2.66	148.9	H-Bond (Ligand Donor)	false
C16	CG2	THR- 2296	4.35	0	Hydrophobic	false