Structure of PDB 4mlq Chain A Binding Site BS01

Receptor Information
>4mlq Chain A (length=289) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMRKIIVGSRRSKLALTQTKWVIEQLKKQGLPFEFEIKEMVKEIEQAML
DKEIDMAVHSMKDMPAVLPEGLTIGCIPLREDHRDALISKNGERFEELPS
GAVIGTSSLRRGAQLLSMRSDIEIKWIRGNIDTRLEKLKNEDYDAIILAA
AGLSRMGWSKDTVTQYLEPEISVPAVGQGALAIECRENDHELLSLLQALN
HDETARAVRAERVFLKEMEGGCQVPIAGYGRILDGGNIELTSLVASPDGK
TIYKEHITGKDPIAIGSEAAERLTSQGAKLLIDRVKEEL
Ligand information
Ligand IDDPM
InChIInChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLCAXMKQKEYTFDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)Cc2c(c(c[nH]2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
ACDLabs 12.01O=C(O)Cc1c(ncc1CCC(=O)O)Cc2c(c(c(n2)C)CC(=O)O)CCC(=O)O
FormulaC20 H24 N2 O8
Name3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid;
DIPYRROMETHANE COFACTOR
ChEMBL
DrugBankDB04517
ZINCZINC000015277485
PDB chain4mlq Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mlq Structural evidence for the partially oxidized dipyrromethene and dipyrromethanone forms of the cofactor of porphobilinogen deaminase: structures of the Bacillus megaterium enzyme at near-atomic resolution.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S79 K81 D82 T125 S126 S127 R129 R130 R153 A168 Q197 C241
Binding residue
(residue number reindexed from 1)		S60 K62 D63 T106 S107 S108 R110 R111 R134 A149 Q178 C222
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K81 D82 R129 R130 R147 R153 C241
Catalytic site (residue number reindexed from 1) K62 D63 R110 R111 R128 R134 C222
Enzyme Commision number 2.5.1.61: hydroxymethylbilane synthase.
Gene Ontology
Molecular Function
GO:0004418 hydroxymethylbilane synthase activity
GO:0016740 transferase activity
Biological Process
GO:0006779 porphyrin-containing compound biosynthetic process
GO:0006782 protoporphyrinogen IX biosynthetic process
GO:0006783 heme biosynthetic process
GO:0018160 peptidyl-pyrromethane cofactor linkage
GO:0033014 tetrapyrrole biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mlq, PDBe:4mlq, PDBj:4mlq
PDBsum4mlq
PubMed24598743
UniProtQ8GCA8

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