Structure of PDB 4un1 Chain B Binding Site BS01

Receptor Information
>4un1 Chain B (length=159) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSHQFSPEEQAVLRIVQANLPDSLTPYADLAEQAGMTEAQVLELLGRLKA
SGAIRRFGASIKHQKTGWTHNAMVAWKVTPDQVDDCGRKAAEHSHISHVY
YRPSSAPDWPYEMYTMIHGRSEAECLGVVEDVKRTTSLKEHAILRSLKEL
KKTSMTYFT
Ligand information
Ligand IDOBV
InChIInChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+4/p-2/t23-,24-,39-,40-;/m0./s1
InChIKeyIWKGTOOPBQHBLV-XOLYYWOLSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)C(C5CCC(=O)O)(C)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O
CACTVS 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[CH](CCC(O)=O)[C]8(C)CC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C7=C4)CCC(O)=O
ACDLabs 12.01O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O
OpenEye OEToolkits 1.7.6Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)[C@@]([C@H]5CCC(=O)O)(C)CC(=O)O)[C@@]([C@H]3CCC(=O)O)(C)CC(=O)O
CACTVS 3.385Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[C@H](CCC(O)=O)[C@]8(C)CC(O)=O)[C@H](CCC(O)=O)[C@](C)(CC(O)=O)C7=C4)CCC(O)=O
FormulaC40 H44 Fe N4 O12
Name12,18-DIDECARBOXY-SIROHEME
ChEMBL
DrugBank
ZINC
PDB chain4un1 Chain B Residue 1160 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4un1 The Structure, Function and Properties of Sirohaem Decarboxylase - an Enzyme with Structural Homology to a Transcription Factor Family that is Part of the Alternative Haem Biosynthesis Pathway.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		H98 Y100 M116 K152 M155
Binding residue
(residue number reindexed from 1)		H98 Y100 M116 K152 M155
Annotation score3
Enzymatic activity
Enzyme Commision number 4.1.1.111: siroheme decarboxylase.
Gene Ontology
Biological Process
GO:0006783 heme biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4un1, PDBe:4un1, PDBj:4un1
PDBsum4un1
PubMed24865947
UniProtB8J3A4|AHBB_DESDA Siroheme decarboxylase beta subunit (Gene Name=Ddes_2018)

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