scPDB - 4icy entry

Protein Data Bank Entry:

PDB ID : 4icy

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-12-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	PgaE
ID:	Q93LY7_9ACTN
AC:	Q93LY7
Organism:	Streptomyces sp. PGA64
Reign:	Bacteria
TaxID:	161235
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	56.071
Number of residues:	59
Including
Standard Amino Acids:	55
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
1.118	1441.125

% Hydrophobic	% Polar
46.14	53.86
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	67.79 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
24.4985	26.6745	15.096

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
O1P	N	ALA- 13	3.07	160.25	H-Bond (Protein Donor)	false
O3B	OE1	GLU- 32	2.77	175.26	H-Bond (Ligand Donor)	false
O2B	OE2	GLU- 32	2.69	166.5	H-Bond (Ligand Donor)	false
C1B	CG	ARG- 33	4.49	0	Hydrophobic	false
N3A	N	ARG- 33	3.3	141.5	H-Bond (Protein Donor)	false
C9A	CG	ARG- 42	4.16	0	Hydrophobic	false
C7	CB	ARG- 42	3.98	0	Hydrophobic	false
C8	CD	ARG- 42	3.56	0	Hydrophobic	false
O2'	NE	ARG- 42	2.82	122.29	H-Bond (Protein Donor)	false
O3'	NH2	ARG- 42	3.5	151.75	H-Bond (Protein Donor)	false
O2'	OE1	GLN- 96	2.67	149.81	H-Bond (Ligand Donor)	false
O3'	NE2	GLN- 96	2.83	148.19	H-Bond (Protein Donor)	false
N6A	O	VAL- 120	2.88	154.94	H-Bond (Ligand Donor)	false
N1A	N	VAL- 120	2.92	164.56	H-Bond (Protein Donor)	false
C1B	CB	ASP- 152	4.42	0	Hydrophobic	false
N6A	OG	SER- 157	3.26	153.3	H-Bond (Ligand Donor)	false
C7M	CD2	LEU- 177	3.84	0	Hydrophobic	false
C7M	CE2	PHE- 255	3.77	0	Hydrophobic	false
C8M	CB	PHE- 255	4.47	0	Hydrophobic	false
O4'	OD1	ASP- 275	2.8	146.34	H-Bond (Ligand Donor)	false
C5'	CB	ASP- 275	4.29	0	Hydrophobic	false
O2P	N	ASP- 275	3.02	158.86	H-Bond (Protein Donor)	false
C7	CB	PRO- 282	3.97	0	Hydrophobic	false
C8	CG	PRO- 282	3.81	0	Hydrophobic	false
C9	CB	PRO- 282	3.98	0	Hydrophobic	false
N1	N	MET- 288	2.89	179.3	H-Bond (Protein Donor)	false
C3'	CB	MET- 288	3.95	0	Hydrophobic	false
O2	N	ASN- 289	3.11	159.04	H-Bond (Protein Donor)	false
C5'	CB	SER- 291	3.75	0	Hydrophobic	false
O1P	O	HOH- 643	2.88	175.14	H-Bond (Protein Donor)	false
O2P	O	HOH- 662	2.61	179.97	H-Bond (Protein Donor)	false
O2A	O	HOH- 683	2.63	179.96	H-Bond (Protein Donor)	false