Structure of PDB 6n59 Chain A Binding Site BS01

Receptor Information
>6n59 Chain A (length=570) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTIIINGVQFNTEDTTILKFARDNNIDISALCFLNNCNNDINKCEICTVE
VEGTGLVTACDTLIEDGMIINTNSDAVNEKIKSRISQLLDIHEFKCGPCN
RRENCEFLKLVIKYKARASKPFLPKDKTEYVDERSKSLTVDRTKCLLCGR
CVNACGKNTETYAMKFLNKNGKTIIGAEDEKCFDDTNCLLCGQCIIACPV
AALSEKSHMDRVKNALNAPKHVIVAMAPSVRASIGELFNMGFGVDVTGKI
YTALRQLGFDKIFDINFGADMTIMEEATELVQRIENNGPFPMFTSCCPGW
VRQAENYYPELLNNLSSAKSPQQIFGTASKTYYPSISGLDPKNVFTVTVM
PCTSKKFEADRPQMEKDGLRDIDAVITTRELAKMIKDAKIPFAKLEDSEA
DPAMGEYSGAGAIFGATGGVMEAALRSAKDFAENAELEDIEYKQVRGLNG
IKEAEVEINNNKYNVAVINGASNLFKFMKSGMINEKQYHFIEVMACHGGC
VNGGGQPHVNPKDLEKVDIKKVRASVLYNQDEHLSKRKSHENTALVKMYQ
NYFGKPGEGRAHEILHFKYK
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 chain6n59 Chain A 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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PDB6n59 Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases.
Resolution1.02 Å
Binding residue
(original residue number in PDB)		A230 P231 S232 C299 P324 Q325 M353 P354 K358 F417 M497 C503 K573
Binding residue
(residue number reindexed from 1)		A227 P228 S229 C296 P321 Q322 M350 P351 K355 F414 M494 C500 K570
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) E276 E279 C296 S316 K355 E358 Q363 C500
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:6n59, PDBe:6n59, PDBj:6n59
PDBsum6n59
PubMed31816235
UniProtP29166|PHF1_CLOPA Iron hydrogenase 1

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