Structure of PDB 8js6 Chain E Binding Site BS01

Receptor Information

>8js6 Chain E (length=251) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GFGVGTWDLDLKTWALDWSDTARTLLGIGQDQPASYDLFLSRLEPDDRER
VESAIKRVSERGGGFDVSFRVAGTSNAGQWIRARAGLIRDEAGTARHLSG
IFLDIDEEKQVEGALRTRETHLRSILHTIPDAMIVIDGHGIIQLFSTAAE
RLFGWSELEAIGQNVNILMPEPDRSRHDSYISRYRTTSDPHIIGIGRIVT
GKRRDGTTFPMHLSIGEMQSGGEPYFTGFVRDLTEHQQTQARLQELQSEL
V

Ligand information

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

8js6 Chain E Residue 601 [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	8js6 Architecture of the complete oxygen-sensing FixL-FixJ two-component signal transduction system.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	I159 M192 H200 Y203 I204 R206 Y207 H214 I215 I216 R220 M234 I238 F249 G251
Binding residue (residue number reindexed from 1)	I136 M169 H177 Y180 I181 R183 Y184 H191 I192 I193 R197 M211 I215 F226 G228
Annotation score	4

External links

PDB	RCSB:8js6, PDBe:8js6, PDBj:8js6
PDBsum	8js6
PubMed
UniProt	P23222\|FIXL_BRADU Sensor protein FixL (Gene Name=fixL)

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