Structure of PDB 5m42 Chain A Binding Site BS01

Receptor Information
>5m42 Chain A (length=242) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IETLEEALKAAEALEREGVHAILDLLGEMVRTEEEARAFQRGLLELVWAL
AGKPWPKYISLKLTQLGLDLSEDLALALLREVLREAEPRGVFVRLDMEDS
PRVEATLRLYRALREEGFSQVGIVLQSYLYRTEKDLLDLLPYRPNLRLVK
GAYREPKEVAFPDKRLIDAEYLHLGKLALKEGLYVAFATHDPRIIAELKR
YTEAMGIPRSRFEFQFLYGVRPEEQRRLAREGYTVRAYVPYG
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 chain5m42 Chain A Residue 2001 [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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PDB5m42 Proline dehydrogenase from Thermus thermophilus does not discriminate between FAD and FMN as cofactor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D133 M134 V161 Q163 R184 V186 K187 G188 A189 A225 T226 H227 L254
Binding residue
(residue number reindexed from 1)		D96 M97 V124 Q126 R147 V149 K150 G151 A152 A188 T189 H190 L217
Annotation score1
Binding affinityMOAD: Kd=19.5nM
Enzymatic activity
Enzyme Commision number 1.5.5.2: proline dehydrogenase.
Gene Ontology
Molecular Function
GO:0004657 proline dehydrogenase activity
Biological Process
GO:0006562 proline catabolic process
GO:0010133 proline catabolic process to glutamate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5m42, PDBe:5m42, PDBj:5m42
PDBsum5m42
PubMed28256579
UniProtQ72IB8|PRODH_THET2 Proline dehydrogenase (Gene Name=TT_C1214)

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