Structure of PDB 8js5 Chain F Binding Site BS01

Receptor Information

>8js5 Chain F (length=248) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VGTWDLDLKTWALDWSDTARTLLGIGQDQPASYDLFLSRLEPDDRERVES
AIKRVSERGGGFDVSFRVAGTSNAGQWIRARAGLIRDEAGTARHLSGIFL
DIDEEKQVEGALRTRETHLRSILHTIPDAMIVIDGHGIIQLFSTAAERLF
GWSELEAIGQNVNILMPEPDRSRHDSYISRYRTTSDPHIIGIGRIVTGKR
RDGTTFPMHLSIGEMQSGGEPYFTGFVRDLTEHQQTQARLQELQSELV

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 F 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 M192 D196 H200 Y203 Y207 H214 I215 I216 R220 V222 M234 L236 I238 F249 G251
Binding residue (residue number reindexed from 1)	I131 M166 D170 H174 Y177 Y181 H188 I189 I190 R194 V196 M208 L210 I212 F223 G225
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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