Structure of PDB 6elq Chain A Binding Site BS03

Receptor Information
>6elq Chain A (length=630) Species: 129958 (Carboxydothermus hydrogenoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLSVDPVIPNLYRKAREEGISTVFDRYEAQQPQCGFGLTGLCCRHCVQG
PCRIDPFGEGPQAGICGATAEVITARNLLRQVTAGAAAHVDHAYDVLEVL
EQIAQGTESYSIKDQEKLKQVAFTLGIDTANKTEQEIVEEMCQIIYRDFA
NSGATPMTYLKANSPRERLETWEKLGVLPRNPDREIREALHQTTMGMDAD
PVNLILKTIRLGLVDGFAGLKLATDLQDIIFGTPQPVVTEANLGVLKEDY
VNIIVHGHVPLLSEKIVEWSRKLEDEAKKAGAKGINLAGICCTGNEVLMR
QGVPLATNFLAQELAIITGAVDLMVVDVQCIMPSLAEIAACYHTRLVTTM
PIVKIPGAEHVPFTTETADEASQQIVRMAIESYQKRNPAKVYIPREKAKV
VAGFSVEAIVKALAKLNPDDPLKPLIDNIVSGNILGVVATVGCNNVKVKH
DWFHIELVKELIKNNVLVVTTGCSAHALAKAGLMDPAAAEWAGEGLRAVL
TAIGTANDLGGPLPPVLHMGSCVDNSRIGDLVIAVANYLKVSPKDLPIAA
SAPEYQHEKALSIGTWAVAMGIMTHLGVVPPVVGSSKVTRILTQDAEALI
GGKFYVETDPYKAAAGIIEHIKAKRALLNL
Ligand information
Ligand IDBF8
InChIInChI=1S/4Fe.Ni.O.4S
InChIKeyDGNZLMZPCMYVGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O1[Fe]S[Fe]S[Fe]S[Fe]S[Ni]1
OpenEye OEToolkits 2.0.6O1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51
FormulaFe4 Ni O S4
NameFE(4)-NI(1)-S(5) CLUSTER with Oxygen
ChEMBL
DrugBank
ZINC
PDB chain6elq Chain A Residue 5003 [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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PDB6elq CODH-IV: A High-Efficiency CO-Scavenging CO Dehydrogenase with Resistance to O2.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		H261 C294 C295 F312 C333 G445 C446 C476 C525 K562
Binding residue
(residue number reindexed from 1)		H258 C291 C292 F309 C330 G442 C443 C473 C522 K559
Annotation score2
Enzymatic activity
Enzyme Commision number 1.2.7.4: anaerobic carbon-monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004601 peroxidase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding
GO:0050418 hydroxylamine reductase activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0042542 response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6elq, PDBe:6elq, PDBj:6elq
PDBsum6elq
PubMed29024326
UniProtQ3AE44

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