Structure of PDB 5xdd Chain B Binding Site BS02

Receptor Information
>5xdd Chain B (length=394) Species: 107035 (Paenibacillus sp. A11-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRALDVATELAKTFRVTVRERERAGGTPKAERDAIRRSGLLTLLISKERG
GLGESWPTVYEAIAEIASADASLGHLFGYHFSNFAYVDLFASPEQKARWY
PQAVRERWFLGNASSEDWRVTATPLPDGSYEINGTKAFCSGSADADRLLV
FAVTSRDPNGDGRIVAALIPSDRAGVQVNGDWDSLGMRQTDSGSVTFSGV
VVYPDELLGTPGQVTDAFASGSKPSLWTPITQLIFTHLYLGIARGALEEA
AHYSRSHSRPFTLAGVEKATEDPYVLAIYGEFAAQLQVAEAGAREVALRV
QELWERNHVTPEQRGQLMVQVASAKIVATRLVIELTSRLYEAMGARAAAS
RQFGFDRFWRDARTHTLHDPVAYKIREVGNWFLNHRFPTPSFYS
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 chain5xdd Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xdd Crystal structures of TdsC, a dibenzothiophene monooxygenase from the thermophile Paenibacillus sp. A11-2, reveal potential for expanding its substrate selectivity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y93 N126 S128 S129 F158 S160 H388 Y413
Binding residue
(residue number reindexed from 1)		Y79 N112 S114 S115 F138 S140 H368 Y393
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.14.21: dibenzothiophene monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0008470 3-methylbutanoyl-CoA dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006552 L-leucine catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xdd, PDBe:5xdd, PDBj:5xdd
PDBsum5xdd
PubMed28768765
UniProtQ9LBX2

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