Structure of PDB 6wkv Chain D Binding Site BS02

Receptor Information
>6wkv Chain D (length=257) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFLKRSFAPLTEKQWQEIDNRAREIFKTQLYGRKFVDVEGPYGWEYAAHP
LGEVEVLSDENEVVKWGLRKSLPLIELRATFTLDLWELDNLERGKPNVDL
SSLEETVRKVAEFEDEVIFRGCEKSGVKGLLSFEERKIECGSTPKDLLEA
IVRALSIFSKDGIEGPYTLVINTDRWINFLGGEKRVEECLRGGKIITTPR
IEDALVVSERGGDFKLILGQDLSIGYEDREKDAVRLFITETFTFQVVNPE
ALILLKF
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain6wkv Chain D Residue 302 [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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PDB6wkv Cryo-EM structure of engineered variant of the Encapsulin from Thermotoga maritima (TmE)
Resolution2.99 Å
Binding residue
(original residue number in PDB)		W87 D90 R94 K232 D233
Binding residue
(residue number reindexed from 1)		W86 D89 R93 K231 D232
Annotation score4
Enzymatic activity
Enzyme Commision number 3.4.-.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0006826 iron ion transport
GO:0006879 intracellular iron ion homeostasis
Cellular Component
GO:0140737 encapsulin nanocompartment

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6wkv, PDBe:6wkv, PDBj:6wkv
PDBsum6wkv
PubMed
UniProtQ9WZP2|ENCAP_THEMA Type 1 encapsulin shell protein (Gene Name=enc)

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