Structure of PDB 2v3a Chain A Binding Site BS01

Receptor Information
>2v3a Chain A (length=381) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAPLVIIGTGLAGYNLAREWRKLDGETPLLMITADDGRSYSKPMLSTGFS
KNKDADGLAMAEPGAMAEQLNARILTHTRVTGIDPGHQRIWIGEEEVRYR
DLVLAWGAEPIRVPVEGDAQDALYPINDLEDYARFRQAAAGKRRVLLLGA
GLIGCEFANDLSSGGYQLDVVAPCEQVMPGLLHPAAAKAVQAGLEGLGVR
FHLGPVLASLKKAGEGLEAHLSDGEVIPCDLVVSAVGLRPRTELAFAAGL
AVNRGIVVDRSLRTSHANIYALGDCAEVDGLNLLYVMPLMACARALAQTL
AGNPSQVAYGPMPVTVKTPACPLVVSPPPRGMDGQWLVEGSGTDLKVLCR
DTAGRVIGYALTGAAVNEKLALNKELPGLMA
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 chain2v3a Chain A Residue 1393 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2v3a Crystal Structure of the Electron Transfer Complex Rubredoxin - Rubredoxin Reductase from Pseudomonas Aeruginosa.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I10 G11 T12 G13 A15 T36 A37 D38 K45 P46 R82 V83 A108 W109 G110 I156 F160 D277 L287 Y288 V289 K320
Binding residue
(residue number reindexed from 1)		I7 G8 T9 G10 A12 T33 A34 D35 K42 P43 R79 V80 A105 W106 G107 I153 F157 D274 L284 Y285 V286 K317
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L14 K45 P46 M293
Catalytic site (residue number reindexed from 1) L11 K42 P43 M290
Enzyme Commision number 1.18.1.1: rubredoxin--NAD(+) reductase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015044 rubredoxin-NAD+ reductase activity
GO:0015046 rubredoxin-NADP+ reductase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0043448 alkane catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2v3a, PDBe:2v3a, PDBj:2v3a
PDBsum2v3a
PubMed17636129
UniProtQ9HTK9|RURE_PSEAE Rubredoxin-NAD(+) reductase (Gene Name=alkT)

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