Structure of PDB 1qzu Chain B Binding Site BS01

Receptor Information
>1qzu Chain B (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKFHVLVGVTGSVAALKLPLLVSKLLGLEVAVVTTERAKHFYSPQDIPVT
LYSDADEWEMWKSRSDPVLHIDLRRWADLLLVAPLDANTLGKVASGICDN
LLTCVMRAWDRSKPLLFCPAMNTAMWEHPITAQQVDQLKAFGYVEIPVGT
IVDKV
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain1qzu Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qzu Unusual space-group pseudosymmetry in crystals of human phosphopantothenoylcysteine decarboxylase.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		T25 G26 S27 V28 T53 F59 D104 A105 N106 A138 M139 M143
Binding residue
(residue number reindexed from 1)		T10 G11 S12 V13 T35 F41 D86 A87 N88 A120 M121 M125
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H88
Catalytic site (residue number reindexed from 1) H70
Enzyme Commision number 4.1.1.36: phosphopantothenoylcysteine decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004633 phosphopantothenoylcysteine decarboxylase activity
GO:0005515 protein binding
GO:0010181 FMN binding
GO:0016831 carboxy-lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0071513 phosphopantothenoylcysteine decarboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qzu, PDBe:1qzu, PDBj:1qzu
PDBsum1qzu
PubMed14501115
UniProtQ96CD2|COAC_HUMAN Phosphopantothenoylcysteine decarboxylase (Gene Name=PPCDC)

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