Structure of PDB 3vqr Chain A Binding Site BS01

Receptor Information
>3vqr Chain A (length=425) Species: 272557 (Aeropyrum pernix K1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFDYVVVGAGVVGLAAAYYLKVWSGGSVLVVDAGHAPGSGDSGRSMAAF
RTFFSSTMNRLVAGSTVRLFEDAQRGGEDLGLVKSGYLFVYDRERWREVE
EPLREAGEEGRDYLIIPPEELERRLGMNTRVSDGEEAEVLGVGDVEGAVL
IRSAGFLDAEKVVDYYYRRASGAGVEFIFGRRVVGVELKPRVELGIEGEP
LPWQEARASAAVLSDGTRVEVGEKLVVAAGVWSNRLLNPLGIDTFSRPKK
RMVFRVSASTEGLRRIMREGDLAGAGAPPLIILPKRVLVRPAPREGSFWV
QLSDNLGRPFALEEDPQPEEHYYSLAILPILSLYLPQFQDAYPSGGWAGH
YDISFDANPVVFEPWESGIVVAAGTSGSGIMKSDSIGRVAAAVALGMESV
ELYGGVEMPVKWMGLEGRRYEQERL
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 chain3vqr Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3vqr Crystal Structure of Novel Dye-linked L-Proline Dehydrogenase from Hyperthermophilic Archaeon Aeropyrum pernix
Resolution2.01 Å
Binding residue
(original residue number in PDB)		V9 G10 G12 V13 V14 D34 A35 G42 D43 S44 R46 S47 M48 A50 R183 V184 A230 W233 R252 G350 H351 Y352 T376 G378 S379 G380 I381 M382
Binding residue
(residue number reindexed from 1)		V8 G9 G11 V12 V13 D33 A34 G41 D42 S43 R45 S46 M47 A49 R182 V183 A229 W232 R251 G349 H350 Y351 T375 G377 S378 G379 I380 M381
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3vqr, PDBe:3vqr, PDBj:3vqr
PDBsum3vqr
PubMed22511758
UniProtQ9YCJ0

[Back to BioLiP]