Structure of PDB 2b99 Chain A Binding Site BS03

Receptor Information
>2b99 Chain A (length=146) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKKVGIVDTTFARVDMASIAIKKLKELSPNIKIIRKTVPGIKDLPVACKK
LLEEEGCDIVMALGMPGKAEKDKVCAHEASLGLMLAQLMTNKHIIEVFVH
EDEAKDDKELDWLAKRRAEEHAENVYYLLFKPEYLTRMAGKGLRQG
Ligand information
Ligand IDRDL
InChIInChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1
InChIKeyMIBROOURCUHKMD-RPDRRWSUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O
ACDLabs 10.04O=C1NC2=C(C(=O)N1)NC(=O)C(=O)N2CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O
FormulaC11 H14 N4 O8
Name6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE
ChEMBL
DrugBankDB02214
ZINCZINC000013543028
PDB chain2b99 Chain E Residue 1207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2b99 Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications
Resolution2.22 Å
Binding residue
(original residue number in PDB)		I96 E97 H122
Binding residue
(residue number reindexed from 1)		I95 E96 H121
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.9: riboflavin synthase.
Gene Ontology
Molecular Function
GO:0004746 riboflavin synthase activity
GO:0016740 transferase activity
Biological Process
GO:0009231 riboflavin biosynthetic process
Cellular Component
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:2b99, PDBe:2b99, PDBj:2b99
PDBsum2b99
PubMed16272154
UniProtQ58584|RISC_METJA Riboflavin synthase (Gene Name=ribC)

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