Structure of PDB 4un1 Chain C Binding Site BS01

Receptor Information
>4un1 Chain C (length=139) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSMDRQLLDIIQTGFPLSPRPYAELGQRLGLDEQEVLDRVRGLKARKIIR
RLGANFQSAKLGFVSTLCAAKVPQDKMDAFVAEVNAKPGVTHNYLREHDY
NIWFTLISPSREETQAILDGITQATGVPILNLPATKLFK
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 C Residue 1163 [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)		T114 H115 R119 T128 I130
Binding residue
(residue number reindexed from 1)		T91 H92 R96 T105 I107
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
UniProtB8J364|AHBA_DESDA Siroheme decarboxylase alpha subunit (Gene Name=Ddes_0286)

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