Structure of PDB 8bqs Chain DA Binding Site BS02

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 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		M62 G65 I75 R76 Y94 V98 H101 M105 W274 F527 H528 S532 F575 R588 R589 H608 I615
Binding residue
(residue number reindexed from 1)		M45 G48 I58 R59 Y77 V81 H84 M88 W257 F510 H511 S515 F558 R571 R572 H591 I598
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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