Table S1
Ligands in bioinorganic motifs Ligand symbol
Ligand | Synonym
Cl
Cl- | chloro
CE.Tyr
Cε atom of tyrosine
CN
CN- | cyano
CO
CO | carbon monoxide | carbonyl
µ-(CO)
CO, bridging | carbon monoxide | carbonyl
CO2
CO2 | carbon dioxide
Crn
corrin
N.Cys
mainchain N atom of cysteine
k2-(N,SG.Cys)
mainchain N and Sγ atoms of cysteine, didentate
N.NO2
N atom of NO2- | dioxonitrato(1-) | nitrito-N | nitro
N.Pro
mainchain N atom of proline
N.Ser
mainchain N atom of serine
N1.Tyr
amino-terminal N atom of tyrosine
k2-(N1,NE.His)
k2-(N1,O.Gly)
k3-(N6,O5,O7A.PQQ)
amino-terminal N and mainchain Nε2 atoms of histidine, didentate amino-terminal N and mainchain O atoms of glycine, didentate O5, N6 and O7A atoms of pyrroloquinoline quinone, tridentate
Ligands in bioinorganic motifs, continued 2
Ligand symbol
Ligand | Synonym
ND.Asn
Nδ atom of asparagine
ND.His
Nδ1 atom of histidine
NE.His
Nε2 atom of histidine
NO
NO | nitrogen monoxide | nitrosyl
NO3
NO3- | trioxonitrato(1-) | nitrato
NX.Xaa
an (unknown) N atom of an (unknown) amino acid residue
NZ.Lys
Nζ atom of lysine
O
O2- | oxido | oxo
µ-O
O2-, bridging | oxido | oxo
O2
O2 | (dioxygen)
(O2)-
O2- | dioxido(1-) | hyperoxo | superoxido
OOH
OOH- | hydrogenperoxo
O.Ala
mainchain O atom of alanine
O.Arg
mainchain O atom of arginine
O.Asn
mainchain O atom of asparagine
O.Asp
mainchain O atom of aspartic acid
O.Gln
mainchain O atom of glutamine
O.Glu
mainchain O atom of glutamic acid
O.Gly
mainchain O atom of glycine
O.His
mainchain O atom of histidine
O.Ile
mainchain O atom of isoleucine
O.inhibitor
O atom of an inhibitor
Ligands in bioinorganic motifs, continued 3
Ligand symbol
Ligand | Synonym
O.Leu
mainchain O atom of leucine
O.Lys
mainchain O atom of lysine
O.NO2
O atom of NO2- | dioxonitrato(1-) | nitrito-O
O.Phe
mainchain O atom of phenylalanine
O.Pro
mainchain O atom of proline
O.PO4
PO43-, terminal | tetraoxophosphato(3-) | phosphato(3-)
O.Ser
mainchain O atom of serine
O.Thr
mainchain O atom of threonine
O.Trp
mainchain O atom of tryptophan
O.Tyr
mainchain O atom of tyrosine
O.*aa
mainchain O atom of an amino acid residue
k2-(O,O.catechol)
O atoms of 1,2-dihydroxybenzene, didentate
k2-(O,O.L-dopa)
O atoms of L-Dopa, didentate
k2-(O,O.inhibitor)
O atoms of an inhibitor, didentate
µ-(O,O.PO4)
PO43-, bridging | tetraoxophosphato(3-) | phosphato(3-)
k2-(O,O.TPP)
O atoms of (diphosphate group of) thiamine diphosphate, didentate
k2-(O,OD.Asp)
mainchain O and Oδ atoms of aspartic acid, didentate
k2-(O,OG.Thr)
mainchain O and Oγ atoms of threonine, didentate
k2-(O,SG.Cys)
mainchain O and Sγ atoms of cysteine, didentate
O1.Fme
carbonyl O atom of N-formyl-L-methionine
k2-(O5,O7.homocitrate)
O5 and O7 atoms of homocitrate, didentate
Ligands in bioinorganic motifs, continued 4
Ligand symbol
Ligand | Synonym
OD.Asn
Oδ atom of asparagine
OD.Asp
Oδ atom of aspartic acid
k2-(OD,OD.Asp)
Oδ1 and Oδ2 atoms of aspartic acid, didentate
µ-(OD,OD.Asp)
Oδ1 and Oδ2 atoms of aspartic acid, bridging
OE.Gln
Oε1 atom of glutamine
OE.Glu
Oε atom of glutamic acid
k2-(OE,OE.Glu)
Oε1 and Oε2 atoms of glutamic acid, didentate
µ-(OE,OE.Glu)
Oε1 and Oε2 atoms of glutamic acid, bridging
OG.Ser
Oγ atom of serine
OH
OH- | hydroxido | hydroxy
OH.Tyr
Oη atom of tyrosine
OH2
H2O | aqua
OPO3.dtpp
O3S.CoM-S-S-CoB
phosphate group of ene-dithiol pyranopterin | phosphate group of molybdopterin (O atom of) sulfonate group of coenzyme M-coenzyme B heterodisulfide (CoM-S-S-CoB)
OXT.Ile
carboxy terminal O atom of isoleucine
µ-(OX,OX.N6-carboxyLys)
carboxyl O atoms of N6-carboxylysine, bridging
por
porphyrin
S
S2-, terminal | sulfido | thio
µ-S
S2-, bridging | sulfido | thio
µ3-S
S2-, bridging | sulfido | thio
Ligands in bioinorganic motifs, continued 5
Ligand symbol
Ligand | Synonym
µ4-S
S2-, bridging | sulfido | thio
S1.CoM µ-(S1,S2.1,3-propanedithiol) k2-(S,S.dtpp)
terminal S atom of coenzyme M (2-mercaptoethanesulfonate) S1 and S2 atoms of 1,3-propanedithiol, bridging S3 and S4 atoms of ene-dithiol pyranopterin, didentate | dithiolene group of molybdopterin
SD.Met
Sδ atom of methionine
SG.Cys
Sγ atom of cysteine
µ-(SG.Cys)
Sγ atom of cysteine, bridging
SeG.Sec
Seγ atom of selenocysteine
SO
SO | sulfur monoxide
SO3
SO32- | trioxosulfato(2-) | sulfito(2-)
X
ligand of unknown nature
