Structure of PDB 3ab1 Chain A Binding Site BS01

Receptor Information
>3ab1 Chain A (length=318) Species: 1097 (Chlorobaculum tepidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMRDLTIIGGGPTGIFAAFQCGMNNISCRIIESMPQLGGQLAALYPEKHI
YDVAGFPEVPAIDLVESLWAQAERYNPDVVLNETVTKYTKLDDGTFETRT
NTGNVYRSRAVLIAAGLGAFEPRKLPQLGNIDHLTGSSVYYAVKSVEDFK
GKRVVIVGGGDSALDWTVGLIKNAASVTLVHRGHEFQGHGKTAHEVERAR
ANGTIDVYLETEVASIEESNGVLTRVHLRSSDGSKWTVEADRLLILIGFK
SNLGPLARWDLELYENALVVDSHMKTSVDGLYAAGDIAYYPGKLKIIQTG
LSEATMAVRHSLSYIKPG
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 chain3ab1 Chain A Residue 361 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ab1 Asymmetric dimeric structure of ferredoxin-NAD(P)+ oxidoreductase from the green sulfur bacterium Chlorobaculum tepidum: implications for binding ferredoxin and NADP+
Resolution2.39 Å
Binding residue
(original residue number in PDB)		I20 G21 G23 P24 T25 I43 E44 S45 G51 Q52 L53 Y57 D64 T96 V97 A127 G128 G130 F132 G297 D298 I308 I309
Binding residue
(residue number reindexed from 1)		I8 G9 G11 P12 T13 I31 E32 S33 G39 Q40 L41 Y45 D52 T84 V85 A115 G116 G118 F120 G285 D286 I296 I297
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K156 S157
Catalytic site (residue number reindexed from 1) K144 S145
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0004324 ferredoxin-NADP+ reductase activity
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ab1, PDBe:3ab1, PDBj:3ab1
PDBsum3ab1
PubMed20600130
UniProtQ8KCB2|FENR_CHLTE Ferredoxin--NADP reductase (Gene Name=CT1512)

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