Structure of PDB 4tmc Chain B Binding Site BS01

Receptor Information

>4tmc Chain B (length=398) Species: 4911 (Kluyveromyces marxianus)

MSYMNFDPKPLGDTNIFKPIKIGNNELKHRVVMPALTRMRAIAPGNIPNT
EWAEEYYRQRSQYPGTLIITEGTFPSAQSGGYPNVPGIWSKEQLAEWKKI
FNAIHENKSFVWVQLWVLGRQAWPEVLKKEGLRYDSATDDLYMGEEEKER
ALKANNPQHGITKEEIKQYIKEYVDAAKKAIDAGADGVQIHSANGYLLNQ
FLDPISNNRTDEYGGSIENRARFTLEVVDAVVDAVGAERTSIRFSPYGTF
GTMSGGENPGIVAQYAYVIGELEKRARAGKRLAFIDLVEPRVTDPFLPEF
EKWFKEGTNEFIYSIWKGPVLRVGNYALDPDQATLDSKKPNTLIGYGRSF
IANPDLVYRLEKGLPLNKYDRNTFYTFTKEGYTDYPSYEESVAKGYKK

Ligand information

• Ligand ID: FMN
• InChI: InChI=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
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 4tmc Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tmc An Engineered Old Yellow Enzyme that Enables Efficient Synthesis of (4R,6R)-Actinol in a One-Pot Reduction System
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): P34 A35 L36 T37 Q114 H191 R243 V323 G324 N325 G347 R348 Y375
• Binding residue (residue number reindexed from 1): P34 A35 L36 T37 Q114 H191 R243 V323 G324 N325 G347 R348 Y375
• Annotation score: 1

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

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003959 NADPH dehydrogenase activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4tmc, PDBe:4tmc, PDBj:4tmc
• PDBsum: 4tmc
• PubMed: 25639703
• UniProt: Q6I7B7