Structure of PDB 7rje Chain K Binding Site BS02

Receptor Information
>7rje Chain K (length=384) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTRKSNTYLSLVNSYLIDSPQPSSINYWWNLGSLLGLCLVIQIASGVFL
AMHYSSNIELAFDSVEHIMRDVNAGWLIRYIHANGASFFFICMYLHIGKA
LYYGSYKQPRVMLWVIGVVIFILTMAIAFMGYCLVYGQMSHWGATVITNL
LSAIPFIGNDIVPFIWGGFSVSNPTIQRFFALHFLLPFILAALVCMHLMA
LHVHGSSNPVGITGNIDRLPMHPYFIFKDLITVFVFLLIFSLFVFYSPNT
LGHPDNYIPGNPMVTPPSIVPEWYLLPFYAILRSIPDKLGGVIAMFGAIL
ILLSLPYTDRSIIRGNSFKVLSKLAFYLFVFNFILLGNLGQLHVEVPYIQ
LGQFATAYYFAHYIIVVPVISTLENILYYIGTQT
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain7rje Chain K Residue 402 [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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PDB7rje Rieske head domain dynamics and indazole-derivative inhibition of Candida albicans complex III.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W30 G33 L36 M93 H96 K99 S105 L113 W114 G117 I120 V194 H197 L201 S206 S207
Binding residue
(residue number reindexed from 1)		W30 G33 L36 M93 H96 K99 S105 L113 W114 G117 I120 V194 H197 L201 S206 S207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0000792 heterochromatin
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7rje, PDBe:7rje, PDBj:7rje
PDBsum7rje
PubMed34525326
UniProtP0C8L0|CYB_CANAL Cytochrome b (Gene Name=COB)

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