Structure of PDB 3ecr Chain B Binding Site BS01

Receptor Information
>3ecr Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVIRVGTRKSQLARIQTDSVVATLKASYPGLQFEIIAMKIGEKSLFTKEL
EHALEKNEVDLVVHSLKDLPTVLPPGFTIGAICKRENPHDAVVFHPKFVG
KTLETLPEKSVVGTSSLRRAAQLQRKFPHLEFRSIRGNLNTRLRKLDEQQ
EFSAIILATAGLQRMGWHNRVGQILHPEECMYAVGQGALGVEVRAKDQDI
LDLVGVLHDPETLLRCIAERAFLRHLECSVPVAVHTAMKDGQLYLTGGVW
SLDGSDSIQETMQATIHPQLVGITARNIPRGPQLAAQNLGISLANLLLSK
GAKNILDVAR
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 chain3ecr Chain B Residue 365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ecr Structural insight into acute intermittent porphyria.
Resolution2.182 Å
Binding residue
(original residue number in PDB)		I74 S99 K101 D102 S149 S150 R152 R153 R176 L191 A192 Q220 C264
Binding residue
(residue number reindexed from 1)		I40 S65 K67 D68 S115 S116 R118 R119 R142 L157 A158 Q186 C228
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K101 D102 R152 R153 R170 R176 C264
Catalytic site (residue number reindexed from 1) K67 D68 R118 R119 R136 R142 C228
Enzyme Commision number 2.5.1.61: hydroxymethylbilane synthase.
Gene Ontology
Molecular Function
GO:0004418 hydroxymethylbilane synthase activity
GO:0005515 protein binding
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:0006784 heme A biosynthetic process
GO:0006785 heme B biosynthetic process
GO:0018160 peptidyl-pyrromethane cofactor linkage
GO:0033014 tetrapyrrole biosynthetic process
GO:0048034 heme O biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ecr, PDBe:3ecr, PDBj:3ecr
PDBsum3ecr
PubMed18936296
UniProtP08397|HEM3_HUMAN Porphobilinogen deaminase (Gene Name=HMBS)

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