Structure of PDB 8rgw Chain B Binding Site BS01
Receptor Information
>8rgw Chain B (length=361) Species:
1916
(Streptomyces lividans) [
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GSAVPFHGAHQAGIATPVQDRLHFAAFDVTTEDRAAFVALLKEWTAAARR
LTAGHAVGEGAYGGLPEAPPDDTGEALGLKPSRLTLTIGFGPSLFTRFGL
ADLRPEALADLPKFPGDNLDRARSGGDLCVQACADDPQVAVHAIRNLARI
GFGKVVVRWSQLGFGKTSSTTPQTPRNLLGFKDGTRNIAGTEKDRLDRFV
WAAEKDGTPWMTGGSYLVARRIRMHIETWDRASLQEQEDVFGRDKGEGAP
VGKAKERDEPFLKAMKPDAHVRLAHPDSNGGATLLRRGYSFTDGTDGLGR
LDAGLFFLAYQRDIRTGFVPVQRNLATDALNEFIQHVGSAVFAVPPGVRD
ADDWWGSTLFG
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
8rgw Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
8rgw
Efficient in situ screening of an data collection from microcrystals in crystallisation plates
Resolution
1.88 Å
Binding residue
(original residue number in PDB)
N233 K238 G240 T241 R242 I278 M280 F297 H326 V327 A330 H331 R342 L361 F363 F374 Q378 L381 L386
Binding residue
(residue number reindexed from 1)
N177 K182 G184 T185 R186 I222 M224 F241 H270 V271 A274 H275 R286 L305 F307 F318 Q322 L325 L330
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.11.1.-
4.98.1.1
: protoporphyrin ferrochelatase.
Gene Ontology
Molecular Function
GO:0004601
peroxidase activity
GO:0020037
heme binding
Biological Process
GO:0033212
iron import into cell
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:8rgw
,
PDBe:8rgw
,
PDBj:8rgw
PDBsum
8rgw
PubMed
38488731
UniProt
A0A7U9DT46
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