Structure of PDB 4hea Chain D Binding Site BS03

Receptor Information
>4hea Chain D (length=756) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVRVKVNDRIVEVPPGTSVMDAVFHAGYDVPLFCSEKHLSPIGACRMCLV
RIGLPIQWQPKLAASCVTAVADGMVVDTLSDVVREAQAGMVEFTLLNHPL
DCPTCDKGGACELQDRTVEYGLYEKYPLELPVYTRFEFTRRHVDKHHPLS
PFVILDRERCIHCKRCVRYFEEVPGDEVLDFIERGVHTFIGTMDFGLPSG
FSGNITDICPVGALLDLTARFRARNWEMEETPTTCALCPVGCGITADTRS
GELLRIRAREVPEVNEIWICDAGRFGHEWADQNRLKTPLVRKEGRLVEAT
WEEAFLALKEGLKEARGEEVGLYLAHDATLEEGLLASELAKALKTPHLDF
QGRTAAPASLFPPASLEDLLQADFALVLGDPTEEAPILHLRLSEFVRDLK
PPHRYNHGTPFADLQIKERMPRRTDKMALFAPYRAPLMKWAAIHEVHRPG
EEREILLALLGDKEGSEMVAKAKEAWEKAKNPVLILGAGVLQDTVAAERA
RLLAERKGAKVLAMTPAANARGLEAMGVLPGAKGASWDEPGALYAYYGFV
PPEEALKGKRFVVMHLSHLHPLAERYAHVVLPAPTFYEKRGHLVNLEGRV
LPLSPAPIENGEAEGALQVLALLAEALGVRPPFRLHLEAQKALKARKVPE
AMGRLSFRLKELRPKERKGAFYLRPTMWKAHQAVGKAQEAARAELWAHPE
TARAEALPEGAQVAVETPFGRVEARVVHREDVPKGHLYLSALGPAAGLRV
EGRVLV
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 chain4hea Chain D Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4hea Crystal structure of the entire respiratory complex I.
Resolution3.3027 Å
Binding residue
(original residue number in PDB)		C256 C259 V261 G262 C263 I290 C291 P407 I408
Binding residue
(residue number reindexed from 1)		C235 C238 V240 G241 C242 I269 C270 P386 I387
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A293 A376 A377 A509 P537 A538
Catalytic site (residue number reindexed from 1) A272 A355 A356 A488 P516 A517
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4hea, PDBe:4hea, PDBj:4hea
PDBsum4hea
PubMed23417064
UniProtQ56223|NQO3_THET8 NADH-quinone oxidoreductase subunit 3 (Gene Name=nqo3)

[Back to BioLiP]