Structure of PDB 8js7 Chain A Binding Site BS01

Receptor Information

>8js7 Chain A (length=250) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FGVGTWDLDLKTWALDWSDTARTLLGIGQDQPASYDLFLSRLEPDDRERV
ESAIKRVSERGGGFDVSFRVAGTSNAGQWIRARAGLIRDEAGTARHLSGI
FLDIDEEKQVEGALRTRETHLRSILHTIPDAMIVIDGHGIIQLFSTAAER
LFGWSELEAIGQNVNILMPEPDRSRHDSYISRYRTTSDPHIIGIGRIVTG
KRRDGTTFPMHLSIGEMQSGGEPYFTGFVRDLTEHQQTQARLQELQSELV

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

8js7 Chain A 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	8js7 Architecture of the complete oxygen-sensing FixL-FixJ two-component signal transduction system.
Resolution	2.85 Å
Binding residue (original residue number in PDB)	I159 L191 M192 H200 Y203 I204 Y207 I215 R220 V222 L236 I238 G251
Binding residue (residue number reindexed from 1)	I135 L167 M168 H176 Y179 I180 Y183 I191 R196 V198 L212 I214 G227
Annotation score	4

External links

PDB	RCSB:8js7, PDBe:8js7, PDBj:8js7
PDBsum	8js7
PubMed
UniProt	P23222\|FIXL_BRADU Sensor protein FixL (Gene Name=fixL)

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