Structure of PDB 8js6 Chain C Binding Site BS01

Receptor Information

>8js6 Chain C (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]

IEGFGVGTWDLDLKTWALDWSDTARTLLGIGQDQPASYDLFLSRLEPDDR
ERVESAIKRVSERGGGFDVSFRVAGTSNAGQWIRARAGLIRDEAGTARHL
SGIFLDIDEEKQVEGALRTRETHLRSILHTIPDAMIVIDGHGIIQLFSTA
AERLFGWSELEAIGQNVNILMPEPDRSRHDSYISRYRTTSDPHIIGIGRI
VTGKRRDGTTFPMHLSIGEMQSGGEPYFTGFVRDLTEHQQTQARLQELQS
E

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 C 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 V188 L191 M192 H200 Y203 Y207 I216 R220 V222 L236 I238 F249
Binding residue (residue number reindexed from 1)	I138 V167 L170 M171 H179 Y182 Y186 I195 R199 V201 L215 I217 F228
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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