Structure of PDB 3i9v Chain 3 Binding Site BS01

Receptor Information
>3i9v Chain 3 (length=754) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVRVKVNDRIVEVPPGTSVMDAVFHAGYDVPLFCSEKHLSPIGACRMCLV
RIGLPIQWQPKLAASCVTAVADGMVVDTLSDVVREAQAGMVEFTLLNHPL
DCPTCDKGGACELQDRTVEYGLYEKYELPVYTRFEFTRRHVDKHHPLSPF
VILDRERCIHCKRCVRYFEEVPGDEVLDFIERGVHTFIGTMDFGLPSGFS
GNITDICPVGALLDLTARFRARNWEMEETPTTCALCPVGCGITADTRSGE
LLRIRAREVPEVNEIWICDAGRFGHEWADQNRLKTPLVRKEGRLVEATWE
EAFLALKEGLKEARGEEVGLYLAHDATLEEGLLASELAKALKTPHLDFQG
RTAAPASLFPPASLEDLLQADFALVLGDPTEEAPILHLRLSEFVRDLKPP
HRYNHGTPFADLQIKERMPRRTDKMALFAPYRAPLMKWAAIHEVHRPGEE
REILLALLGDKEGSEMVAKAKEAWEKAKNPVLILGAGVLQDTVAAERARL
LAERKGAKVLAMTPAANARGLEAMGVLPGAKGASWDEPGALYAYYGFVPP
EEALKGKRFVVMHLSHLHPLAERYAHVVLPAPTFYEKRGHLVNLEGRVLP
LSPAPIENGEAEGALQVLALLAEALGVRPPFRLHLEAQKALKARKVPEAM
GRLSFRLKELRPKERKGAFYLRPTMWKAHQAVGKAQEAARAELWAHPETA
RAEALPEGAQVAVETPFGRVEARVVHREDVPKGHLYLSALGPAAGLRVEG
RVLV
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 chain3i9v Chain 3 Residue 784 [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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PDB3i9v Structural basis for the mechanism of respiratory complex I
Resolution3.1 Å
Binding residue
(original residue number in PDB)		H115 D118 C119 C122 C128 Q131 V232
Binding residue
(residue number reindexed from 1)		H98 D101 C102 C105 C111 Q114 V209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A376 A377 A509 P537 A538
Catalytic site (residue number reindexed from 1) A353 A354 A486 P514 A515
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0003954 NADH dehydrogenase activity
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0042773 ATP synthesis coupled electron transport
GO:0045333 cellular respiration
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3i9v, PDBe:3i9v, PDBj:3i9v
PDBsum3i9v
PubMed19635800
UniProtQ56223|NQO3_THET8 NADH-quinone oxidoreductase subunit 3 (Gene Name=nqo3)

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