BioLiP

Receptor Information

>7nkz Chain B (length=337) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MVLQELWFGVIAALFLGFFILEGFDFGVGMLMAPFAHETHRRTALNTIGP
VWDGNEVWLITAGAAIFAAFPGWYATVFSALYLPLLAILFGMILRAVAIE
WRGKIDDPKWRTGADFGIAAGSWLPALLWGVAFAILVRGLPVDANGHVAL
SIPDVLNAYTLLGGLATAGLFSLYGAVFIALKTSGPIRDDAYRFAVWLSL
PVAGLVAGFGLWTQLAYGKDWTWLVLAVAGCAQAAATVLVWRRVSDGWAF
MCTLIVVAAVVVLLFGALYPNLVPSTLNPQWSLTIHNASSTPYTLKIMTW
VTAFFAPLTVAYQTWTYWVFRQRISAERIPPPTGLAR

Ligand ID

HDD

InChI

InChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,26-14-,29-15-,30-16-;/t33-,34+;/m0./s1

InChIKey

UMGOPAWIGKFTRK-QQDQPIDJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c2n3c(c1CCC(=O)O)C=C4[C@]5(CCC(=O)O5)[C@@](C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O
CACTVS 3.341	Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)[C](C)(O)[C]39CCC(=O)O9
CACTVS 3.341	Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)[C@](C)(O)[C@@]39CCC(=O)O9
ACDLabs 10.04	O=C(O)CCc1c(c2C=C7C(=C(\C=C)C6=Cc5c(c(\C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C
OpenEye OEToolkits 1.5.0	Cc1c2n3c(c1CCC(=O)O)C=C4C5(CCC(=O)O5)C(C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O

Formula

C34 H32 Fe N4 O5

Name

CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE;
HEME

ChEMBL

DrugBank

ZINC

PDB chain

7nkz Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	7nkz The cryo-EM structure of the bd oxidase from M. tuberculosis reveals a unique structural framework and enables rational drug design to combat TB.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	V63 I66
Binding residue (residue number reindexed from 1)	V57 I60
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0009055	electron transfer activity
GO:0016682	oxidoreductase activity, acting on diphenols and related substances as donors, oxygen as acceptor
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

PDB	RCSB:7nkz, PDBe:7nkz, PDBj:7nkz
PDBsum	7nkz
PubMed	34475399
UniProt	O06139

[Back to BioLiP]

Structure of PDB 7nkz Chain B Binding Site BS01