Structure of PDB 7on9 Chain D Binding Site BS01

Receptor Information
>7on9 Chain D (length=390) Species: 649508 (Paenibacillus sp. JJ-1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTQVGIIGAGPAGLLLSHLLYLQGIESIIIENRTREEIEGTIRAGVLEQ
GTVDLMNQMGVGARMMKEGHFHEGFELRFNGRGHRINVHELTGGKYVTVY
AQHEVIKDLVAARLQTGGQIHFNVGDVSLHDVDTSSPKIRFRPNKDGELQ
EIECDFIAGCDGFRGPSRPAIPQSVRKEYQKVYPFSWLGILVEAPPSAHE
LIYANHERGFALVSTRSPQIQRLYLQVDAQDHIDNWSDDRIWSELHARLE
TRDGFKLLEGPIFQKGIVSMRSFVCDPMQHGRLFLAGDAAHIVPPTGAKG
LNLAAADVQVLARGLEAYYKAGKMEILNRCTEICLRRIWKAERFSWFMTT
MLHRDQGHTPFERGIQLAELDYVTSSRAASTSLAENYIGL
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 chain7on9 Chain D 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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PDB7on9 Debottlenecking 4-hydroxybenzoate hydroxylation in Pseudomonas putida KT2440 improves muconate productivity from p-coumarate.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		I8 G11 P12 A13 E32 N33 R34 R44 A45 V47 Q102 V127 D161 G287 D288 P295 A298 G300 L301 N302
Binding residue
(residue number reindexed from 1)		I8 G11 P12 A13 E32 N33 R34 R44 A45 V47 Q102 V127 D161 G287 D288 P295 A298 G300 L301 N302
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.33: 4-hydroxybenzoate 3-monooxygenase [NAD(P)H].
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0018659 4-hydroxybenzoate 3-monooxygenase activity
GO:0018671 4-hydroxybenzoate 3-monooxygenase [NAD(P)H] activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
GO:0106355 4-hydroxybenzoate 3-monooxygenase (NADH) activity
GO:0106356 4-hydroxybenzoate 3-monooxygenase (NADPH) activity
Biological Process
GO:0009056 catabolic process
GO:0043639 benzoate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7on9, PDBe:7on9, PDBj:7on9
PDBsum7on9
PubMed34982998
UniProtC4TP09|PRAI_PAESP 4-hydroxybenzoate 3-monooxygenase (NAD(P)H) (Gene Name=praI)

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