Structure of PDB 3c96 Chain A Binding Site BS01

Receptor Information
>3c96 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]
PIDILIAGAGIGGLSCALALHQAGIGKVTLLESSSEIRPLGVGINIQPAA
VEALAELGLGPALAATAIPTHELRYIDQSGATVWSEPRGVEAGNAYPQYS
IHRGELQMILLAAVRERLGQQAVRTGLGVERIEERDGRVLIGARDGHGKP
QALGADVLVGADGIHSAVRAHLHPDQRPLSHGGITMWRGVTEFDRFLDGK
TMIVANDEHWSRLVAYPISARHAAEGKSLVNWVCMVPSAAVGQLDNEADW
NRDGRLEDVLPFFADWDLGWFDIRDLLTRNQLILQYPMVDRDPLPHWGRG
RITLLGDAAHLMYPMGANGASQAILDGIELAAALARNADVAAALREYEEA
RRPTANKIILANREREKEEWAAASRPERPRL
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 chain3c96 Chain A Residue 501 [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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PDB3c96 Crystal structure of the flavin-containing monooxygenase phzS from Pseudomonas aeruginosa.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G11 I14 G15 E35 S36 L43 G44 V45 I47 R106 G131 V132 D165 G166 R191 W253 G309 D310 A323
Binding residue
(residue number reindexed from 1)		G8 I11 G12 E32 S33 L40 G41 V42 I44 R103 G128 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:3c96, PDBe:3c96, PDBj:3c96
PDBsum3c96
PubMed
UniProtQ9HWG9|PHZS_PSEAE 5-methylphenazine-1-carboxylate 1-monooxygenase (Gene Name=phzS)

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