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Receptor Information

>8qt9 Chain A (length=399) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EFSMKSVKGLLFIIASFILTLLTWMNTSPQFMIPGLALTSLSLTFILATR
LPLLESWFHSLEKVYTVHKFTAFLSIILLIFHNFSMGGLWGSRLAAQFGN
LAIYIFASIILVAYLGKYIQYEAWRWIHRLVYLAYILGLFHIYMIMGNRL
LTFNLLSFLVGSYALLGLLAGFYIIFLYQKISFPYLGKITHLKRLNHDTR
EIQIHLSRPFNYQSGQFAFLKIFQEGFESAPHPFSISGGHGQTLYFTVKT
SGDHTKNIYDNLQAGSKVTLDRAYGHMIIEEGRENQVWIAGGIGITPFIS
YIREHPILDKQVHFYYSFRGDENAVYLDLLRNYAQKNPNFELHLIDSTKD
GYLNFEQKEVPEHATVYMCGPISMMKALAKQIKKQNPKTELIYEGFKFK

Ligand ID

HEM

InChI

InChI=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-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(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 3.385	CC1=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 12.01	C=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

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

8qt9 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qt9 Structural and mechanistic insights into Streptococcus pneumoniae NADPH oxidase.
Resolution	2.36 Å
Binding residue (original residue number in PDB)	T45 F46 A49 R51 Y66 H69 K70 A73 I111 Y122 R126 H129 R130 V132 I175 K400
Binding residue (residue number reindexed from 1)	T44 F45 A48 R50 Y65 H68 K69 A72 I110 Y121 R125 H128 R129 V131 I174 K399
Annotation score	4

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0046872	metal ion binding
GO:0050660	flavin adenine dinucleotide binding
GO:0051537	2 iron, 2 sulfur cluster binding

	Cellular Component
GO:0016020	membrane

PDB	RCSB:8qt9, PDBe:8qt9, PDBj:8qt9
PDBsum	8qt9
PubMed	39039317
UniProt	Q8CZ28

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Structure of PDB 8qt9 Chain A Binding Site BS02