Structure of PDB 8js7 Chain F Binding Site BS01
Receptor Information
>8js7 Chain F (length=249) Species:
224911
(Bradyrhizobium diazoefficiens USDA 110) [
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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
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
8js7 Chain F Residue 302 [
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Receptor-Ligand Complex Structure
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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 M192 H200 Y203 Y207 I215 R220 V222 M234 L236 I238 F249 G251
Binding residue
(residue number reindexed from 1)
I134 M167 H175 Y178 Y182 I190 R195 V197 M209 L211 I213 F224 G226
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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