Structure of PDB 4tmb Chain D Binding Site BS01

Receptor Information
>4tmb Chain D (length=383) Species: 4911 (Kluyveromyces marxianus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSYMNFDPKPLGDTNIFKPIKIGNNELKHRVVMPALTRMRAIAPGNIPNT
EWAEEYYRQRSQYPGTLIITEGTFPSAQSGGYPNVPGIWSKEQLAEWKKI
FNAIHENKSFVWVQLWVLGRQAWPEVLKKEGLRYDSATDDLYMGEEEKER
ALKANNPQHGITKEEIKQYIKEYVDAAKKAIDAGADGVQIHSANGYLLNQ
FLDPISNNRTDEYGGSIENRARFTLEVVDAVVDAVGAERTSIRFSPYGTF
GTMSGGENPGIVAQYAYVIGELEKRARAGKRLAFIDLVEPGTNEFIYSIW
KGPVLRVGNYALDPDQATLDSKKPNTLIGYGRSFIANPDLVYRLEKGLPL
NKYDRNTFYTFTKEGYTDYPSYEESVAKGYKKE
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 chain4tmb Chain D Residue 501 [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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PDB4tmb An Engineered Old Yellow Enzyme that Enables Efficient Synthesis of (4R,6R)-Actinol in a One-Pot Reduction System
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P34 A35 L36 T37 Q114 H191 N194 R243 V323 G324 N325 G347 R348 F374 Y375
Binding residue
(residue number reindexed from 1)		P34 A35 L36 T37 Q114 H191 N194 R243 V307 G308 N309 G331 R332 F358 Y359
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T37 H191 N194 Y196 R243 G251
Catalytic site (residue number reindexed from 1) T37 H191 N194 Y196 R243 G251
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4tmb, PDBe:4tmb, PDBj:4tmb
PDBsum4tmb
PubMed25639703
UniProtQ6I7B7

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