Structure of PDB 2b99 Chain C Binding Site BS03
Receptor Information
>2b99 Chain C (length=152) Species:
2190
(Methanocaldococcus jannaschii) [
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TKKVGIVDTTFARVDMASIAIKKLKELSPNIKIIRKTVPGIKDLPVACKK
LLEEEGCDIVMALGMPGKAEKDKVCAHEASLGLMLAQLMTNKHIIEVFVH
EDEAKDDKELDWLAKRRAEEHAENVYYLLFKPEYLTRMAGKGLRQGFEDA
GP
Ligand information
Ligand ID
RDL
InChI
InChI=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
InChIKey
MIBROOURCUHKMD-RPDRRWSUSA-N
SMILES
Software
SMILES
CACTVS 3.341
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O
CACTVS 3.341
OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O
ACDLabs 10.04
O=C1NC2=C(C(=O)N1)NC(=O)C(=O)N2CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0
C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O
OpenEye OEToolkits 1.5.0
C([C@@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O
Formula
C11 H14 N4 O8
Name
6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE
ChEMBL
DrugBank
DB02214
ZINC
ZINC000013543028
PDB chain
2b99 Chain D Residue 1203 [
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Receptor-Ligand Complex Structure
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PDB
2b99
Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications
Resolution
2.22 Å
Binding residue
(original residue number in PDB)
I96 E97 H122
Binding residue
(residue number reindexed from 1)
I95 E96 H121
Annotation score
2
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
PDBsum
2b99
PubMed
16272154
UniProt
Q58584
|RISC_METJA Riboflavin synthase (Gene Name=ribC)
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