Structure of PDB 2a57 Chain A Binding Site BS01

Receptor Information
>2a57 Chain A (length=146) Species: 4896 (Schizosaccharomyces pombe) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKGPELRILIVHARYNLQAIEPLVKGAVETMIEKHDVKLENIDIESVPGS
WELPQGIRASIARNTYDAVIGIGVLIKGSTMHFEYISEAVVHGLMRVGLD
SGVPVILGLLTVLNEEQALYRAGLNGGHNHGNDWGSAAVEMGLKAL
Ligand information
Ligand IDCRM
InChIInChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1
InChIKeyPTYCEIBBGGLADD-PJKMHFRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O
OpenEye OEToolkits 1.5.0C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=NC2=C1NC(=O)NC2=O)CCC(O)=O
ACDLabs 10.04O=C1NC(=O)NC=2N(C(=O)C(=NC1=2)CCC(=O)O)CC(O)C(O)C(O)CO
FormulaC14 H18 N4 O9
Name3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID;
CARBOXYETHYLLUMAZINE
ChEMBL
DrugBankDB03883
ZINCZINC000012504250
PDB chain2a57 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a57 Structural basis of charge transfer complex formation by riboflavin bound to 6,7-dimethyl-8-ribityllumazine synthase
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y27 G61 S62 W63 E64 V86 L87
Binding residue
(residue number reindexed from 1)		Y15 G49 S50 W51 E52 V74 L75
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H94
Catalytic site (residue number reindexed from 1) H82
Enzyme Commision number 2.5.1.78: 6,7-dimethyl-8-ribityllumazine synthase.
Gene Ontology
Molecular Function
GO:0000906 6,7-dimethyl-8-ribityllumazine synthase activity
GO:0004746 riboflavin synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:1902444 riboflavin binding
Biological Process
GO:0009231 riboflavin biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005758 mitochondrial intermembrane space
GO:0009349 riboflavin synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2a57, PDBe:2a57, PDBj:2a57
PDBsum2a57
PubMed15265040
UniProtQ9UUB1|RIB4_SCHPO 6,7-dimethyl-8-ribityllumazine synthase (Gene Name=rib4)

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