Structure of PDB 5kc4 Chain A Binding Site BS01

Receptor Information
>5kc4 Chain A (length=166) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIKKISFVGIFSALATLVMFLEFPIFPQASFLKYDPSEIPALIVSFLLG
PGVGMFVVLVKDILFFLMKSGDPVGIAMNAVLGMSFVGIAGLIYHRNKSR
ATAIKGMIVATLFATAFALGLNALIVPLYFEAPFELYLKFFPFILAFNLV
KFGIDSVVTFFVYKKV
Ligand information
Ligand IDRBF
InChIInChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKeyAUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)CO
FormulaC17 H20 N4 O6
NameRIBOFLAVIN;
RIBOFLAVINE;
VITAMIN B2
ChEMBLCHEMBL1534
DrugBankDB00140
ZINCZINC000002036848
PDB chain5kc4 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5kc4 An Aromatic Cap Seals the Substrate Binding Site in an ECF-Type S Subunit for Riboflavin.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		E24 L34 K35 D73 G76 M79 L83 N123 F148 N149 K152
Binding residue
(residue number reindexed from 1)		E23 L33 K34 D72 G75 M78 L82 N122 F147 N148 K151
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
GO:0032217 riboflavin transmembrane transporter activity
Biological Process
GO:0032218 riboflavin transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kc4, PDBe:5kc4, PDBj:5kc4
PDBsum5kc4
PubMed27312125
UniProtQ9X1G6|RIBU_THEMA Riboflavin transporter RibU (Gene Name=ribU)

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