scPDB - 3tl1 entry

Protein Data Bank Entry:

PDB ID : 3tl1

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2011-08-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative polyketide cyclase
ID:	CYPC_STRCO
AC:	P23154
Organism:	Streptomyces coelicolor / M145)
Reign:	Bacteria
TaxID:	100226
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.321
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.147	600.750

% Hydrophobic	% Polar
54.49	45.51
According to VolSite

Ligand :

HET Code:	JRO
Formula:	C14H10O5
Molecular weight:	258.226 g/mol
DrugBank ID:	-
Buried Surface Area:	76.86 %
Polar Surface area:	86.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
-19.2425	-1.49926	-24.9473

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
CAP	SD	MET- 54	3.76	0	Hydrophobic	false
CAA	CB	ASP- 57	3.86	0	Hydrophobic	false
CAA	CE2	TRP- 63	4.25	0	Hydrophobic	false
CAR	CH2	TRP- 65	3.5	0	Hydrophobic	false
DuAr	DuAr	TRP- 65	3.88	0	Aromatic Face/Face	false
OAC	NE	ARG- 82	2.73	139.08	H-Bond (Protein Donor)	false
OAE	NE	ARG- 82	3.07	140.1	H-Bond (Protein Donor)	false
OAE	NH1	ARG- 82	2.76	154.79	H-Bond (Protein Donor)	false
CAL	CD	ARG- 82	4.39	0	Hydrophobic	false
CAL	CG	MET- 91	4.19	0	Hydrophobic	false
CAF	CE	MET- 91	3.88	0	Hydrophobic	false
CAF	CD1	ILE- 93	4.27	0	Hydrophobic	false
OAD	NE2	GLN- 110	2.94	161.52	H-Bond (Protein Donor)	false
CAA	CH2	TRP- 124	3.57	0	Hydrophobic	false
CAS	SD	MET- 125	4.03	0	Hydrophobic	false
CAP	SD	MET- 125	3.79	0	Hydrophobic	false
CAA	CB	ASN- 128	4.17	0	Hydrophobic	false
CAM	CD1	ILE- 129	4.39	0	Hydrophobic	false
CAI	CG1	ILE- 129	3.63	0	Hydrophobic	false
OAB	ND2	ASN- 132	2.95	150.16	H-Bond (Protein Donor)	false