Structure of PDB 2yym Chain A Binding Site BS01

Receptor Information
>2yym Chain A (length=476) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARTGAEYIEALKTRPPNLWYKGEKVEDPTTHPVFRGIVRTMAALYDLQHD
PRYREVLTYEEEGKRHGMSFLIPKTKEDLKRRGQAYKLWADQNLGMMGRS
PDYLNAVVMAYAASADYFGEFAENVRNYYRYLRDQDLATTHALTNPQVNR
ARPPSGQPDPYIPVGVVKQTEKGIVVRGARMTATFPLADEVLIFPSILLQ
AGSEKYALAFALPTSTPGLHFVCREALVGGDSPFDHPLSSRVEEMDCLVI
FDDVLVPWERVFILGNVELCNNAYGATGALNHMAHQVVALKTAKTEAFLG
VAALMAEGIGADVYGHVQEKIAEIIVYLEAMRAFWTRAEEEAKENAYGLL
VPDRGALDGARNLYPRLYPRIREILEQIGASGLITLPSEKDFKGPLGPFL
EKFLQGAALEAKERVALFRLAWDMTLSGFGARQELYERFFFGDPVRMYQT
LYNVYNKEPYKERIHAFLKESLKVFE
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 chain2yym Chain A Residue 500 [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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PDB2yym Crystal Structure of the Oxygenase Component (HpaB) of the 4-Hydroxyphenylacetate 3-Monooxygenase from Thermus thermophilus HB8
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H142 A143 L144 Q148 R151 T183 T185 R433 L436 Y437 F440 F441 G443 D444 R447
Binding residue
(residue number reindexed from 1)		H141 A142 L143 Q147 R150 T182 T184 R432 L435 Y436 F439 F440 G442 D443 R446
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M97 S101 T185 D247 A285 V289 L291 Y437
Catalytic site (residue number reindexed from 1) M96 S100 T184 D246 A284 V288 L290 Y436
Enzyme Commision number 1.14.14.9: 4-hydroxyphenylacetate 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0050660 flavin adenine dinucleotide binding
GO:0052881 4-hydroxyphenylacetate 3-monooxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0010124 phenylacetate catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2yym, PDBe:2yym, PDBj:2yym
PDBsum2yym
PubMed17804419
UniProtQ5SJP8|HPAB_THET8 4-hydroxyphenylacetate 3-monooxygenase oxygenase component (Gene Name=TTHA0960)

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