Structure of PDB 5la3 Chain B Binding Site BS04

Receptor Information
>5la3 Chain B (length=575) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIIINGVQFNTDEDTTILKFARDNNIDISALCFLNNCNNDINKCEICTVE
VEGTGLVTACDTLIEDGMIINTNSDAVNEKIKSRISQLLDIHEFKCGPCN
RRENCEFLKLVIKYKARASKPFLPKDKTEYVDERSKSLTVDRTKCLLCGR
CVNACGKNTETYAMKFLNKNGKTIIGAEDEKCFDDTNCLLCGQCIIACPV
AALSEKSHMDRVKNALNAPEKHVIVAMAPSVRASIGELFNMGFGVDVTGK
IYTALRQLGFDKIFDINFGADMTIMEAATELVQRIENNGPFPMFTSCCPG
WVRQAENYYPELLNNLSSAKSPQQIFGTASKTYYPSISGLDPKNVFTVTV
MPCTSKKFEADRPQMEKDGLRDIDAVITTRELAKMIKDAKIPFAKLEDSE
ADPAMGEYSGAGAIFGATGGVMEAALRSAKDFAENAELEDIEYKQVRGLN
GIKEAEVEINNNKYNVAVINGASNLFKFMKSGMINEKQYHFIEVMACHGG
CVNGGGQPHVNPKDLEKVDIKKVRASVLYNQDEHLSKRKSHENTALVKMY
QNYFGKPGEGRAHEILHFKYKKSAW
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5la3 Chain B Residue 604 [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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PDB5la3 Accumulating the hydride state in the catalytic cycle of [FeFe]-hydrogenases.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		C147 L148 L149 C150 G151 C153 I177 C200 P201 A204 L205
Binding residue
(residue number reindexed from 1)		C145 L146 L147 C148 G149 C151 I175 C198 P199 A202 L203
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A279 E282 C299 S319 K358 E361 Q366 C503
Catalytic site (residue number reindexed from 1) A277 E280 C297 S317 K356 E359 Q364 C501
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:5la3, PDBe:5la3, PDBj:5la3
PDBsum5la3
PubMed28722011
UniProtP29166|PHF1_CLOPA Iron hydrogenase 1

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