scPDB - 2rds entry

Protein Data Bank Entry:

PDB ID : 2rds

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2007-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	1-deoxypentalenic acid 11-beta-hydroxylase
ID:	PTLH_STRAW
AC:	Q82IZ1
Organism:	Streptomyces avermitilis
Reign:	Bacteria
TaxID:	227882
EC Number:	1.14.11.35

Chains:

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

Ligand binding site composition:

B-Factor:	16.830
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
0.745	894.375

% Hydrophobic	% Polar
47.92	52.08
According to VolSite

Ligand :

HET Code:	1PL
Formula:	C15H21O2
Molecular weight:	233.326 g/mol
DrugBank ID:	DB06903
Buried Surface Area:	51.35 %
Polar Surface area:	40.12 Å2

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

Mass center Coordinates

X	Y	Z
11.5328	24.1068	2.90688

Binding mode :

What is Poseview ?

2D View
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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
O1	NH1	ARG- 117	3.05	141.28	H-Bond (Protein Donor)	false
O1	NH2	ARG- 117	3.28	133.57	H-Bond (Protein Donor)	false
O2	NH2	ARG- 117	2.78	167.09	H-Bond (Protein Donor)	false
O1	CZ	ARG- 117	3.58	0	Ionic (Protein Cationic)	false
O2	CZ	ARG- 117	3.74	0	Ionic (Protein Cationic)	false
C11	CG2	THR- 134	3.51	0	Hydrophobic	false
C10	CB	HIS- 137	4.14	0	Hydrophobic	false
C3	CG	TYR- 142	4.01	0	Hydrophobic	false
C15	CE1	TYR- 142	3.58	0	Hydrophobic	false
C5	CE2	TYR- 142	4.13	0	Hydrophobic	false
C2	CD1	TYR- 142	4.34	0	Hydrophobic	false
O1	NH2	ARG- 188	3.09	155.19	H-Bond (Protein Donor)	false
O1	CZ	ARG- 188	3.92	0	Ionic (Protein Cationic)	false
C1	CG	ARG- 188	3.69	0	Hydrophobic	false
C9	CB	VAL- 193	4.22	0	Hydrophobic	false
C8	CG1	VAL- 193	3.93	0	Hydrophobic	false