Structure of PDB 6ibn Chain B Binding Site BS01
Receptor Information
>6ibn Chain B (length=361) Species:
100226
(Streptomyces coelicolor A3(2)) [
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SAVPFHGAHQAGIATPVQDRLHFAAFDVTTEDRAAFVALLKEWTAAARRL
TAGHAVGEGAYGGLPEAPPDDTGEALGLKPSRLTLTIGFGPSLFTRFGLA
DLRPEALADLPKFPGDNLDRARSGGDLCVQACADDPQVAVHAIRNLARIG
FGKVVVRWSQLGFGKTSSTTPDKQTPRNLLGFKDGTRNIAGTEKDRLDRF
VWAAEKDGTPWMTGGSYLVARRIRMHIETWDRASLQEQEDVFGRDKGEGA
PVGKAKERDEPFLKAMKPDAHVRLAHPDSNGGATLLRRGYSFTDGTDGLG
RLDAGLFFLAYQRDIRTGFVPVQRNLATDALNEYIQHVGSAVFAVPPGVR
DADDWWGSTLF
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
6ibn Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
6ibn
Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins.
Resolution
2.18 Å
Binding residue
(original residue number in PDB)
K238 D239 G240 T241 R242 F297 H326 V327 A330 R342 F363 F374 Q378 L386
Binding residue
(residue number reindexed from 1)
K183 D184 G185 T186 R187 F242 H271 V272 A275 R287 F308 F319 Q323 L331
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
View graph for
Biological Process
External links
PDB
RCSB:6ibn
,
PDBe:6ibn
,
PDBj:6ibn
PDBsum
6ibn
PubMed
31316799
UniProt
Q9RKQ2
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