Structure of PDB 1feh Chain A Binding Site BS01

Receptor Information
>1feh Chain A (length=574) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTIIINGVQFNTDEDTTILKFARDNNIDISALCFLNNCNNDINKCEICT
VEVEGTGLVTACDTLIEDGMIINTNSDAVNEKIKSRISQLLDIHEFKCGP
CNRRENCEFLKLVIKYKARASKPFLPKDKTEYVDERSKSLTVDRTKCLLC
GRCVNACGKNTETYAMKFLNKNGKTIIGAEDEKCFDDTNCLLCGQCIIAC
PVAALSEKSHMDRVKNALNAPEKHVIVAMAPSVRASIGELFNMGFGVDVT
GKIYTALRQLGFDKIFDINFGADMTIMEEATELVQRIENNGPFPMFTSCC
PGWVRQAENYYPELLNNLSSAKSPQQIFGTASKTYYPSISGLDPKNVFTV
TVMPCTSKKFEADRPQMEKDGLRDIDAVITTRELAKMIKDAKIPFAKLED
SEADPAMGEYSGAGAIFGATGGVMEAALRSAKDFAENAELEDIEYKQVRG
LNGIKEAEVEINNNKYNVAVINGASNLFKFMKSGMINEKQYHFIEVMACH
GGCVNGGGQPHVNPKDLEKVDIKKVRASVLYNQDEHLSKRKSHENTALVK
MYQNYFGKPGEGRAHEILHFKYKK
Ligand information
Ligand IDHC1
InChIInChI=1S/4CHO.CO.2Fe.2H2O.2S/c5*1-2;;;;;;/h4*1H;;;;2*1H2;;
InChIKeyDXKOXSKJHMBSFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O.O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)C2=O)C=O
OpenEye OEToolkits 2.0.7C(=O)[Fe]123(C(=O)[Fe]1(S2)(S3)(C=O)(C=O)[OH2])(C=O)[OH2]
FormulaC5 H8 Fe2 O7 S2
Name2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1feh Chain A Residue 580 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1feh X-ray crystal structure of the Fe-only hydrogenase (CpI) from Clostridium pasteurianum to 1.8 angstrom resolution.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A230 P231 S232 C299 P324 Q325 M353 P354 K358 F417 M497 C503
Binding residue
(residue number reindexed from 1)		A230 P231 S232 C299 P324 Q325 M353 P354 K358 F417 M497 C503
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E279 E282 C299 S319 K358 E361 Q366 C503
Catalytic site (residue number reindexed from 1) E279 E282 C299 S319 K358 E361 Q366 C503
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:1feh, PDBe:1feh, PDBj:1feh
PDBsum1feh
PubMed9836629
UniProtP29166|PHF1_CLOPA Iron hydrogenase 1

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