Structure of PDB 1ykj Chain B Binding Site BS01

Receptor Information
>1ykj Chain B (length=392) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRGGVLEQ
GMVDLLREAGVDRRMARLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQ
TEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDC
DYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYA
NHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVA
EKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLA
ASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHR
FPDTDAFSQRIQQTELEYYLGSEAGLATIAENYVGLPYEEIE
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 chain1ykj Chain B Residue 2395 [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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PDB1ykj Removal of a methyl group causes global changes in p-hydroxybenzoate hydroxylase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I2008 G2009 P2012 S2013 E2032 R2033 R2042 R2044 G2045 V2047 Q2102 D2159 G2160 D2286 P2293 G2298 L2299 N2300
Binding residue
(residue number reindexed from 1)		I8 G9 P12 S13 E32 R33 R42 R44 G45 V47 Q100 D157 G158 D284 P291 G296 L297 N298
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H2072 Y2201 P2293 K2297 Y2385
Catalytic site (residue number reindexed from 1) H70 Y199 P291 K295 Y383
Enzyme Commision number 1.14.13.2: 4-hydroxybenzoate 3-monooxygenase.
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:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
GO:0106356 4-hydroxybenzoate 3-monooxygenase (NADPH) activity
Biological Process
GO:0009056 catabolic process
GO:0043639 benzoate catabolic process
GO:0043640 benzoate catabolic process via hydroxylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ykj, PDBe:1ykj, PDBj:1ykj
PDBsum1ykj
PubMed15924424
UniProtP20586|PHHY_PSEAE p-hydroxybenzoate hydroxylase (Gene Name=pobA)

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