Structure of PDB 2q71 Chain A Binding Site BS01

Receptor Information
>2q71 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
SPEACCELTLQPLRRFPLDAAIIFSDILVVPQALGMEVTMVPGKGPSFPE
PLREEQDLERLRDPEVVASELGYVFQAITLTRQRLAGRVPLIGFAGAPWT
LMTYMVERGGSSTMAQAKRWLYQRPQASHQLLRILTDALVPYLVGQVVAG
AQALQLFESHAGHLGPQLFNKFALPYIRDVAKQVKARLREAGLAPVPMII
FAKDGHFALEELAQAGYEVVGLDWTVAPKKARECVGKTVTLQGNLDPCAL
YASEEEIGQLVKQMLDDFGPHRYIANLGHGLYPDMDPEHVGAFVDAVHKH
SRLLRQ
Ligand information
Ligand IDCP3
InChIInChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyNIUVHXTXUXOFEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
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)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C
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(CCC(O)=O)c3C
ACDLabs 12.01O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3CCC(=O)O)C)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C
FormulaC36 H44 N4 O8
NameCOPROPORPHYRINOGEN III
ChEMBLCHEMBL1231891
DrugBankDB04461
ZINCZINC000004096059
PDB chain2q71 Chain A Residue 867 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q71 Two Novel Uropophyrinogen Decarboxylase (URO-D) Mutations Causing Hepatoerythropoietic Porphyria (HEP)
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R37 A39 G40 R41 F55 S85 D86 I87 M100 P106 F154 Y164 F217 S219 H339
Binding residue
(residue number reindexed from 1)		R27 A29 G30 R31 F45 S75 D76 I77 M90 P96 F144 Y154 F207 S209 H329
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R37 R41 R50 D86 Y164
Catalytic site (residue number reindexed from 1) R27 R31 R40 D76 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:2q71, PDBe:2q71, PDBj:2q71
PDBsum2q71
PubMed17240319
UniProtP06132|DCUP_HUMAN Uroporphyrinogen decarboxylase (Gene Name=UROD)

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