scPDB - 3iaa entry

Protein Data Bank Entry:

PDB ID : 3iaa

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2009-07-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CalG2
ID:	Q8KNE0_MICEC
AC:	Q8KNE0
Organism:	Micromonospora echinospora
Reign:	Bacteria
TaxID:	1877
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.693
Number of residues:	42
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.634	1829.250

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	TYD
Formula:	C10H13N2O11P2
Molecular weight:	399.165 g/mol
DrugBank ID:	DB03103
Buried Surface Area:	71.85 %
Polar Surface area:	220.27 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-11.3614	37.9555	31.3418

Binding mode :

What is Poseview ?

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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
C4'	CD1	LEU- 16	3.98	0	Hydrophobic	false
C1'	CD1	LEU- 16	3.97	0	Hydrophobic	false
O1B	OG1	THR- 237	2.71	157.15	H-Bond (Protein Donor)	false
O1B	N	THR- 237	3.02	158.44	H-Bond (Protein Donor)	false
C5M	CG2	THR- 237	3.59	0	Hydrophobic	false
O1B	OG1	THR- 238	3.06	159.18	H-Bond (Protein Donor)	false
C5M	CZ3	TRP- 285	3.53	0	Hydrophobic	false
N3	O	VAL- 286	2.75	147.82	H-Bond (Ligand Donor)	false
O4	N	VAL- 286	3.49	153.01	H-Bond (Protein Donor)	false
C2'	CB	HIS- 288	4.35	0	Hydrophobic	false
O2	N	HIS- 288	3.3	175.6	H-Bond (Protein Donor)	false
O2B	NE2	HIS- 301	2.87	143.18	H-Bond (Protein Donor)	false
O2A	OG1	THR- 306	2.89	158.58	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 309	2.64	150.7	H-Bond (Ligand Donor)	false
O3B	O	HOH- 433	2.92	144.82	H-Bond (Protein Donor)	false
O2	O	HOH- 442	3.23	158.63	H-Bond (Protein Donor)	false