scPDB - 1ycg entry

Protein Data Bank Entry:

PDB ID : 1ycg

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2004-12-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nitric oxide reductase
ID:	FPRA_MOOTA
AC:	Q9FDN7
Organism:	Moorella thermoacetica
Reign:	Bacteria
TaxID:	264732
EC Number:	1

Chains:

Chain Name:	Percentage of Residues within binding site
A	28 %
B	72 %

Ligand binding site composition:

B-Factor:	54.186
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.048	556.875

% Hydrophobic	% Polar
58.18	41.82
According to VolSite

Ligand :

HET Code:	FMN
Formula:	C17H19N4O9P
Molecular weight:	454.328 g/mol
DrugBank ID:	DB03247
Buried Surface Area:	81.53 %
Polar Surface area:	217.05 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
100.257	41.4161	-162.857

Binding mode :

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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
C8M	CG	GLU- 83	4.25	0	Hydrophobic	false
C8M	CZ2	TRP- 149	4.08	0	Hydrophobic	false
C1'	CZ2	TRP- 149	4.07	0	Hydrophobic	false
O1P	OG1	THR- 261	3.14	164.12	H-Bond (Protein Donor)	false
O2P	N	MET- 262	2.58	159.33	H-Bond (Protein Donor)	false
C8M	CE	MET- 262	3.7	0	Hydrophobic	false
O2P	N	TRP- 263	2.8	163.83	H-Bond (Protein Donor)	false
O3P	N	TRP- 263	3.37	126.05	H-Bond (Protein Donor)	false
O3P	N	SER- 265	2.9	156.36	H-Bond (Protein Donor)	false
O1P	N	THR- 266	2.74	156.95	H-Bond (Protein Donor)	false
C5'	CB	PRO- 312	4.06	0	Hydrophobic	false
O2'	O	THR- 313	2.89	161.03	H-Bond (Ligand Donor)	false
C8	CG2	ILE- 314	4.46	0	Hydrophobic	false
C6	CG2	ILE- 314	3.49	0	Hydrophobic	false
N5	N	ASN- 315	3.06	149.49	H-Bond (Protein Donor)	false
O4	N	ASN- 316	2.76	143.28	H-Bond (Protein Donor)	false
C4'	CB	ALA- 344	3.89	0	Hydrophobic	false
N1	N	GLY- 346	3.03	151.13	H-Bond (Protein Donor)	false
O2	N	GLY- 346	3.34	131.21	H-Bond (Protein Donor)	false
O2	N	TRP- 347	2.9	163.21	H-Bond (Protein Donor)	false
C1'	CZ3	TRP- 347	4.12	0	Hydrophobic	false
O2	N	GLY- 349	2.72	168.97	H-Bond (Protein Donor)	false
C1'	CZ3	TRP- 376	4.2	0	Hydrophobic	false
C3'	CZ3	TRP- 376	3.97	0	Hydrophobic	false