Structure of PDB 3fg2 Chain P Binding Site BS01

Receptor Information
>3fg2 Chain P (length=404) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDTVLIAGAGHAGFQVAVSLRQAKYPGRIALINDEKHLPYQRPPLSKAYL
KSGGDPNSLMFRPEKFFQDQAIELISDRMVSIDREGRKLLLASGTAIEYG
HLVLATGARNRMLDVPNASLPDVLYLRTLDESEVLRQRMPDKKHVVVIGA
GFIGLEFAATARAKGLEVDVVELAPRVMARVVTPEISSYFHDRHSGAGIR
MHYGVRATEIAAEGDRVTGVVLSDGNTLPCDLVVVGVGVIPNVEIAAAAG
LPTAAGIIVDQQLLTSDPHISAIGDCALFESVRFGETMRVESVQNATDQA
RCVAARLTGDAKPYDGYPWFWSDQGDDKLQIVGLTAGFDQVVIRGSVAER
SFSAFCYKAGKLIGIESVNRAADHVFGRKILPLDKSVTPEQAADLSFDLK
KAAA
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 chain3fg2 Chain P Residue 449 [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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PDB3fg2 Crystal structure of a ferredoxin reductase for the CYP199A2 system from Rhodopseudomonas palustris
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G8 G10 H11 A12 D34 E35 R42 P43 S46 K47 R78 M79 T106 R127 I153 D275 S292 V293 W321
Binding residue
(residue number reindexed from 1)		G8 G10 H11 A12 D34 E35 R42 P43 S46 K47 R78 M79 T106 R127 I153 D275 S292 V293 W321
Annotation score2
Enzymatic activity
Enzyme Commision number 1.18.1.3: ferredoxin--NAD(+) reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008860 ferredoxin-NAD+ reductase activity
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3fg2, PDBe:3fg2, PDBj:3fg2
PDBsum3fg2
PubMed19626710
UniProtQ6N3B2

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