CATALYTIC METAL(S)

Metal/Site Information
Residue in MACiE* Atom in MACiE* Residue Type in MACiE Physiological
Metal
Site
Type
Function(s)
FE2 426 LFE iron iron dinuclear One electron donor
Coordinates substrate
One electron acceptor
FE2 427 LFE iron iron dinuclear Coordinates substrate
One electron donor
One electron acceptor
SF4 422 LFE1,FE2,FE3,FE4 iron iron Fe4S4 -
SF4 423 LFE1,FE2,FE3,FE4 iron iron Fe4S4 Electron relay
SF4 424 LFE1,FE2,FE3,FE4 iron iron Fe4S4 Electron relay

*It refers to the MACiE reference pdb: 1hfe

Metal/s Properties in Resting State
FE2 426 L
Oxidation State 1
Coordination Geometry octahedral
Coordination Number 6
Notes With the exception of bridging Cys, the diiron subcluster is coordinated by nonĀ­protein ligands.
FE2 427 L
Oxidation State 1
Coordination Geometry squarePyramidal
Coordination Number 5
Notes With the exception of bridging Cys, the diiron subcluster is coordinated by nonĀ­protein ligands.
SF4 422 L
Oxidation State 2
Coordination Geometry tetrahedral
Coordination Number 4
Notes -
SF4 423 L
Oxidation State 2
Coordination Geometry tetrahedral
Coordination Number 4
Notes -
SF4 424 L
Oxidation State 2
Coordination Geometry tetrahedral
Coordination Number 4
Notes -
N.B.The coordination number and the geometry refer to each single iron in the iron-sulfur cluster whereas the oxidation state is the formal oxidation state of the whole cluster.


References
-Liu ZP, Hu P
A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states.
J Am Chem Soc. 2002 May 8;124(18):5175-82.(MEDLINE:11982382)
-Zhou T, Mo Y, Liu A, Zhou Z, Tsai KR
Enzymatic mechanism of Fe-only hydrogenase: density functional study on H-H making/breaking at the diiron cluster with concerted proton and electron transfers.
Inorg Chem. 2004 Feb 9;43(3):923-30.(MEDLINE:14753812)
- Some information have been also deduced from the MACiE mechanism model