Structure of PDB 8js5 Chain H Binding Site BS01

Receptor Information

>8js5 Chain H (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

8js5 Chain H Residue 302 [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	8js5 Architecture of the complete oxygen-sensing FixL-FixJ two-component signal transduction system.
Resolution	2.95 Å
Binding residue (original residue number in PDB)	I157 I159 L191 M192 D196 H200 Y203 Y207 H214 I215 I216 R220 V222 M234 L236 I238 F249 G251
Binding residue (residue number reindexed from 1)	I133 I135 L167 M168 D172 H176 Y179 Y183 H190 I191 I192 R196 V198 M210 L212 I214 F225 G227
Annotation score	4

External links

PDB	RCSB:8js5, PDBe:8js5, PDBj:8js5
PDBsum	8js5
PubMed
UniProt	P23222\|FIXL_BRADU Sensor protein FixL (Gene Name=fixL)

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