Structure of PDB 5la3 Chain B Binding Site BS01

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 ID402
InChIInChI=1S/C2H5NS2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h3H,1-2H2;;;;;;;/q;;;;2*+1;;
InChIKeyLJPDYWPSPOWMIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2[Fe]1(C#N)(C#[O+])S3CNCS1[Fe]23(C#[O+])C#N
CACTVS 3.385O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
OpenEye OEToolkits 1.9.2C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]
FormulaC7 H5 Fe2 N3 O3 S2
Namedicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethanethiolatato-1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)
ChEMBL
DrugBank
ZINC
PDB chain5la3 Chain B Residue 601 [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)		A230 P231 S232 C299 P324 Q325 P354 K358 F417 M497 C503
Binding residue
(residue number reindexed from 1)		A228 P229 S230 C297 P322 Q323 P352 K356 F415 M495 C501
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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