Structure of PDB 2rgj Chain A Binding Site BS01

Receptor Information
>2rgj Chain A (length=376) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIDILIAGAGIGGLSCALALHQAGIGKVTLLESSSEIRPLGVGINIQPAA
VEALAELGLGPALAATAIPTHELRYIDQSGATVWSEPRGVEAGNAYPQYS
IHRGELQMILLAAVRERLGQQAVRTGLGVERIEERDGRVLIGARDGHGKP
QALGADVLVGADGIHSAVRAHLHPDQRPLSHGGITMWRGVTEFDRFLDGK
TMIVANDEHWSRLVAYPISARHAAEGKSLVNWVCMVPSAAVGQLDNEADW
NRDGRLEDVLPFFADWDLGWFDIRDLLTRNQLILQYPMVDRDPLPHWGRG
RITLLGDAAHLMYPMGANGASQAILDGIELAAALARNADVAAALREYEEA
RRPTANKIILANREREKEEWAAASRP
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 chain2rgj Chain A Residue 403 [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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PDB2rgj Crystal Structure of the Pyocyanin Biosynthetic Protein PhzS.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G11 G13 I14 G15 L34 E35 S36 G44 V45 I47 R106 V132 D165 G166 R191 W253 G309 D310 A323
Binding residue
(residue number reindexed from 1)		G8 G10 I11 G12 L31 E32 S33 G41 V42 I44 R103 V129 D162 G163 R188 W250 G306 D307 A320
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.218: 5-methylphenazine-1-carboxylate 1-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005515 protein binding
GO:0071949 FAD binding
GO:0102169 5-methylphenazine-1-carboxylate 1-monooxygenase (NADH) activity

View graph for
Molecular Function
External links
PDB RCSB:2rgj, PDBe:2rgj, PDBj:2rgj
PDBsum2rgj
PubMed18416536
UniProtQ9HWG9|PHZS_PSEAE 5-methylphenazine-1-carboxylate 1-monooxygenase (Gene Name=phzS)

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