Structure of PDB 8js7 Chain I Binding Site BS01

Receptor Information

>8js7 Chain I (length=249) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GVGTWDLDLKTWALDWSDTARTLLGIGQDQPASYDLFLSRLEPDDRERVE
SAIKRVSERGGGFDVSFRVAGTSNAGQWIRARAGLIRDEAGTARHLSGIF
LDIDEEKQVEGALRTRETHLRSILHTIPDAMIVIDGHGIIQLFSTAAERL
FGWSELEAIGQNVNILMPEPDRSRHDSYISRYRTTSDPHIIGIGRIVTGK
RRDGTTFPMHLSIGEMQSGGEPYFTGFVRDLTEHQQTQARLQELQSELV

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 I 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 R206 Y207 H214 I215 I216 R220 V222 T223 M234 L236 I238 F249
Binding residue (residue number reindexed from 1)	I134 L166 M167 H175 Y178 I179 R181 Y182 H189 I190 I191 R195 V197 T198 M209 L211 I213 F224
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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