Structure of PDB 1r3s Chain A Binding Site BS01

Receptor Information
>1r3s Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPELKNDTFLRAAWGEETDYTPVWCMRQAGRYLPEFRETRAAQDFFSTCR
SPEACCELTLQPLRRFPLDAAIIFSGILVVPQALGMEVTMVPGKGPSFPE
PLREEQDLERLRDPEVVASELGYVFQAITLTRQRLAGRVPLIGFAGAPWT
LMTYMVEGGGSSTMAQAKRWLYQRPQASHQLLRILTDALVPYLVGQVVAG
AQALQLFESHAGHLGPQLFNKFALPYIRDVAKQVKARLREAGLAPVPMII
FAKDGHFALEELAQAGYEVVGLDWTVAPKKARECVGKTVTLQGNLDPCAL
YASEEEIGQLVKQMLDDFGPHRYIANLGHGLYPDMDPEHVGAFVDAVHKH
SRLLRQ
Ligand information
Ligand ID1CP
InChIInChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyWIUGGJKHYQIGNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O
OpenEye OEToolkits 1.7.6Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C
ACDLabs 12.01O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3C)CCC(=O)O)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C
FormulaC36 H44 N4 O8
NameCOPROPORPHYRINOGEN I
ChEMBL
DrugBank
ZINCZINC000004096877
PDB chain1r3s Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1r3s Structural basis for tetrapyrrole coordination by uroporphyrinogen decarboxylase
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R37 A39 F46 R50 F55 I82 F84 S85 I87 M100 P106 F154 Y164 F217 S219 H339
Binding residue
(residue number reindexed from 1)		R27 A29 F36 R40 F45 I72 F74 S75 I77 M90 P96 F144 Y154 F207 S209 H329
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R37 R41 R50 G86 Y164
Catalytic site (residue number reindexed from 1) R27 R31 R40 G76 Y154
Enzyme Commision number 4.1.1.37: uroporphyrinogen decarboxylase.
Gene Ontology
Molecular Function
GO:0004853 uroporphyrinogen decarboxylase activity
GO:0005515 protein binding
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006778 porphyrin-containing compound metabolic 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:0006787 porphyrin-containing compound catabolic process
GO:0042168 heme metabolic process
GO:0048034 heme O biosynthetic process
Cellular Component
GO:0005654 nucleoplasm
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:1r3s, PDBe:1r3s, PDBj:1r3s
PDBsum1r3s
PubMed14633982
UniProtP06132|DCUP_HUMAN Uroporphyrinogen decarboxylase (Gene Name=UROD)

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