Structure of PDB 7nkz Chain A Binding Site BS05

Receptor Information
>7nkz Chain A (length=455) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNVVDISRWQFGITTVYHFIFVPLTIGLAPLIAVMQTLWVVTDNPAWYRL
TKFFGKLFLINFAIGVATGIVQEFQFGMNWSEYSRFVGDVFGAPLAMEGL
AAFFFESTFIGLWIFGWNRLPRLVHLACIWIVAIAVNVSAFFIIAANSFM
QHPVGAHYNPTTGRAELSSIVVLLTNNTAQAAFTHTVSGALLTAGTFVAA
VSAWWLVRSSTDTQAMYRPATILGCWVALAATAGLLFTGDHQGKLMFQQQ
PMKMASAESLCDTQTDPNFSVLTVGRQNNCDSLTRVIEVPYVLPFLAEGR
ISGVTLQGIRDLQQEYQQRFGPNDYRPNLFVTYWSFRMMIGLMAIPVLFA
LIALWLTRGGQIPNQRWFSWLALLTMPAPFLANSAGWVFTEMGRQPWVVV
PNPTGDQLVRLTVKAGVSDHSATVVATSLLMFTLVYAVLAVIWCWLLKRY
IVEGP
Ligand information
Ligand IDHEB
InChIInChI=1S/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;
InChIKeyNEGHHAJBRZGUAY-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
FormulaC34 H34 Fe N4 O4
NameHEME B/C;
HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
ChEMBL
DrugBank
ZINC
PDB chain7nkz Chain A Residue 705 [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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PDB7nkz The cryo-EM structure of the bd oxidase from M. tuberculosis reveals a unique structural framework and enables rational drug design to combat TB.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A182 H185 G189 L240 Q247 G248 K258 M344 I345 M348 A387 N388 G391 W392 F394 T395
Binding residue
(residue number reindexed from 1)		A182 H185 G189 L235 Q242 G243 K253 M339 I340 M343 A382 N383 G386 W387 F389 T390
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016682 oxidoreductase activity, acting on diphenols and related substances as donors, oxygen as acceptor
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0019646 aerobic electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0070069 cytochrome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nkz, PDBe:7nkz, PDBj:7nkz
PDBsum7nkz
PubMed34475399
UniProtL7N662

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