Structure of PDB 2b99 Chain A Binding Site BS01

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 A Residue 1205 [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)		F12 G41 I42 K43 D44 P67 G68 D73 C76
Binding residue
(residue number reindexed from 1)		F11 G40 I41 K42 D43 P66 G67 D72 C75
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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