Structure of PDB 1aa6 Chain A Binding Site BS01

Receptor Information
>1aa6 Chain A (length=697) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKVVTVCPYCASGCKINLVVDNGKIVRAEAAQGKTNQGTLCLKGYYGWD
FINDTQILTPRLKTPMIRRQRGGKLEPVSWDEALNYVAERLSAIKEKYGP
DAIQTTGSSRGTGNETNYVMQKFARAVIGTNNVDCCARVCHGPSVAGLHQ
SVGNGAMSNAINEIDNTDLVFVFGYNPADSHPIVANHVINAKRNGAKIIV
CDPRKIETARIADMHIALKNGSNIALLNAMGHVIIEENLYDKAFVASRTE
GFEEYRKIVEGYTPESVEDITGVSASEIRQAARMYAQAKSAAILWGMGVT
QFYQGVETVRSLTSLAMLTGNLGKPHAGVNPVRGQNNVQGACDMGALPDT
YPGYQYVKDPANREKFAKAWGVESLPAHTGYRISELPHRAAHGEVRAAYI
MGEDPLQTDAELSAVRKAFEDLELVIVQDIFMTKTASAADVILPSTSWGE
HEGVFTAADRGFQRFFKAVEPKWDLKTDWQIISEIATRMGYPMHYNNTQE
IWDELRHLCPDFYGATYEKMGELGFIQWPCRDTSDADQGTSYLFKEKFDT
PNGLAQFFTCDWVAPIDKLTDEYPMVLSTVREVGHYSCRSMTGNCAALAA
LADEPGYAQINTEDAKRLGIEDEALVWVHSRKGKIITRAQVSDRPNKGAI
YMTYQWWPEYKYCAVRVEPIADQRAAEQYVIDEYNKLKTRLREAALA
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 chain1aa6 Chain A Residue 800 [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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PDB1aa6 Crystal structure of formate dehydrogenase H: catalysis involving Mo, molybdopterin, selenocysteine, and an Fe4S4 cluster.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C8 C11 S13 C15 L41 C42 K44 G45 P182 I183
Binding residue
(residue number reindexed from 1)		C8 C11 S13 C15 L41 C42 K44 G45 P182 I183
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C11 L41 C42 K44 S108 R110 D134 C140 H141 S180 M297 R333 G334 Q335
Catalytic site (residue number reindexed from 1) C11 L41 C42 K44 S108 R110 D134 C140 H141 S180 M297 R333 G334 Q335
Enzyme Commision number 1.17.98.4: formate dehydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0003954 NADH dehydrogenase activity
GO:0005515 protein binding
GO:0008863 formate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016903 oxidoreductase activity, acting on the aldehyde or oxo group of donors
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006007 glucose catabolic process
GO:0009061 anaerobic respiration
GO:0015942 formate metabolic process
GO:0015944 formate oxidation
GO:0019628 urate catabolic process
GO:0019645 anaerobic electron transport chain
GO:0045333 cellular respiration
Cellular Component
GO:0005829 cytosol
GO:0009326 formate dehydrogenase complex
GO:0016020 membrane
GO:0045271 respiratory chain complex I
GO:1990204 oxidoreductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1aa6, PDBe:1aa6, PDBj:1aa6
PDBsum1aa6
PubMed9036855
UniProtP07658|FDHF_ECOLI Formate dehydrogenase H (Gene Name=fdhF)

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