Structure of PDB 2g37 Chain B Binding Site BS01

Receptor Information
>2g37 Chain B (length=300) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGHMNLDLAYRSFVLGVAGHPQVERLIKHRAKGLVRRYVAGETLEEA
LKAAEALEREGVHAILDLLGEMVRTEEEARAFQRGLLELVWALAGKPWPK
YISLKLTQLGLDLSEDLALALLREVLREAEPRGVFVRLDMEDSPRVEATL
RLYRALREEGFSQVGIVLQSYLYRTEKDLLDLLPYRPNLRLVKGAYREPK
EVAFPDKRLIDAEYLHLGKLALKEGLYVAFATHDPRIIAELKRYTEAMGI
PRSRFEFQFLYGVRPEEQRRLAREGYTVRAYVPYGRDWYPYLTRRIAERP
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2g37 Chain B Residue 2002 [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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PDB2g37 Structure and Kinetics of Monofunctional Proline Dehydrogenase from Thermus thermophilus.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D133 M134 V161 R184 V186 K187 G188 A189 A225 T226 H227 D228 L254 V257 Y275
Binding residue
(residue number reindexed from 1)		D139 M140 V167 R190 V192 K193 G194 A195 A231 T232 H233 D234 L260 V263 Y281
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.5.2: proline dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004657 proline dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0071949 FAD binding
Biological Process
GO:0006560 proline metabolic 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:2g37, PDBe:2g37, PDBj:2g37
PDBsum2g37
PubMed17344208
UniProtQ72IB8|PRODH_THET2 Proline dehydrogenase (Gene Name=TT_C1214)

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