Structure of PDB 2qa1 Chain A Binding Site BS02

Receptor Information
>2qa1 Chain A (length=488) Species: 161235 (Streptomyces sp. PGA64) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRSDAAVIVVGAGPAGMMLAGELRLAGVEVVVLERLVERTGESRGLGFTA
RTMEVFDQRGILPRFGEVETSTQGHFGGLPIDFGVLEGAWQAAKTVPQSV
TETHLEQWATGLGADIRRGHEVLSLTDDGAGVTVEVRGPEGKHTLRAAYL
VGCDGGRSSVRKAAGFDFPGTAATMEMYLADIKGVELQPRMIGETLPGGM
VMVGPLPGGITRIIVCERGTPPPPSWHEVADAWKRLTGDDIAHAEPVWVS
AFGNATRQVTEYRRGRVILAGDSAHIHLPAGGQGMNTSIQDAVNLGWKLG
AVVNGTATEELLDSYHSERHAVGKRLLMNTQAQGLLFLSGPEVQPLRDVL
TELIQYGEVARHLAGMVSGLEITYDVGTGSHPLLGKRMPALELTTATRET
SSTELLHTARGVLLDLADNPRLRARAAAWSDRVDIVTAVPGEVSATSGLR
DTTAVLIRPDGHVAWAAPGSHHDLPMALERWFGAPLTG
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 chain2qa1 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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PDB2qa1 Crystal structures of two aromatic hydroxylases involved in the early tailoring steps of angucycline biosynthesis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V8 G9 G11 P12 A13 L31 E32 R33 L34 R42 G43 Q96 V120 D152 G153 G274 D275 P282 G285 Q286 G287 M288 N289
Binding residue
(residue number reindexed from 1)		V10 G11 G13 P14 A15 L33 E34 R35 L36 R44 G45 Q98 V122 D154 G155 G271 D272 P279 G282 Q283 G284 M285 N286
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L44 L204 I212 P282
Catalytic site (residue number reindexed from 1) L46 L206 I214 P279
Enzyme Commision number 1.14.13.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:0046872 metal ion binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:2qa1, PDBe:2qa1, PDBj:2qa1
PDBsum2qa1
PubMed17669423
UniProtQ93LY7

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