Structure of PDB 8bqs Chain Da Binding Site BS03

Receptor Information
>8bqs Chain Da (length=671) Species: 312017 (Tetrahymena thermophila SB210) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYFYYLDRIKKLFTYLNDLRKHILKKYVYTINHKRIAINYLYFSMVTGLS
GAALATMIRLELAHPGSPFFKGDSLRYLQVVTAHGLIMVFFVVVPILFGG
FANFLIPYHVGSKDVAYPRLNSIGFWIQPCGYILLAKIGFLRPQFWRYYD
KTSFSFPFLEKMKYNQYKEYKNDYLFYLDFLKKEITDDHSFFWKARKVIK
LPQYSVFSFVPLKLMMWKTMINYPESFWYAASRVVQSRRKKVFVTKCSAR
TLTTAGWTFITPFSSNIKYTAVGSQDILILSVVFAGISTTISFTNLLITR
RTLAMPGLRHRRVLMPFVTISIFLTLRMLATITPVLGAAVIMMAFDRHWQ
TTFFEYAYGGDPILSQHLFWFFGHPEVYVLIIPTFGFINMIVPHNNTRRV
ASKHHMIWAIYVMAYMGYLVWGHHMYLVGLDHRSRTMYSTITIMISMPAT
IKVVNWTLSLVNGALKIDLPFLFSMSFLLLFLVAGFTGMWLSHVSLNVSM
HDTFYVVAHFHIMLSGAAMTGIFSGIYYYFNALFGVKYSRMFGYMHLIYY
SGGQWVAFVPLFYLGFSGMPRRIHDYPVVFMGWHSMSTTGHFITLVGIIF
FFLMMFDSHIERRASTSTTLGLPRWYKRISYYIFKIRYLQHTKSKMNGIP
GSTVRLMLINRHFVEYEVYEK
Ligand information
Ligand IDHEA
InChIInChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1
InChIKeyZGGYGTCPXNDTRV-PRYGPKJJSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
CACTVS 3.370CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
CACTVS 3.370CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C
FormulaC49 H56 Fe N4 O6
NameHEME-A
ChEMBL
DrugBank
ZINC
PDB chain8bqs Chain Da Residue 703 [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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PDB8bqs Structural basis of mitochondrial membrane bending by I-II-III2-IV2 supercomplex
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W274 W387 I398 H440 H441 T459 S463 A466 G502 F503 G505 M506 L508 S509 N514 H518 V523 H526 F527 M530 L531
Binding residue
(residue number reindexed from 1)		W257 W370 I381 H423 H424 T442 S446 A449 G485 F486 G488 M489 L491 S492 N497 H501 V506 H509 F510 M513 L514
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006119 oxidative phosphorylation
GO:0006123 mitochondrial electron transport, cytochrome c to oxygen
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8bqs, PDBe:8bqs, PDBj:8bqs
PDBsum8bqs
PubMed
UniProtQ950Y4

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