Structure of PDB 2qa2 Chain A Binding Site BS01

Receptor Information
>2qa2 Chain A (length=489) Species: 1883 (Streptomyces) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDASVIVVGAGPAGLMLAGELRLGGVDVMVLEQLPQRTGESRGLGFTART
MEVFDQRGILPAFGPVETSTQGHFGGRPVDFGVLEGAHYGVKAVPQSTTE
SVLEEWALGRGAELLRGHTVRALTDEGDHVVVEVEGPDGPRSLTTRYVVG
CDGGRSTVRKAAGFDFPGTSASREMFLADIRGCEITPRPIGETVPLGMVM
SAPLGDGVDRIIVCERGAPARRRTGPPPYQEVAAAWQRLTGQDISHGEPV
WVSAFGDPARQVSAYRRGRVLLAGDSAHVHLPAGGQGMNVSVQDSVNLGW
KLAAVVSGRAPAGLLDTYHEERHPVGRRLLMNTQAQGMLFLSGDEMQPLR
DVLSELIRYDEVSRHLAGMVSGLDIRYEVDGGDHPLLGMRMPHQELVRAH
GKTSTTELLHPARGVLLDIADDAEVREAATGWSDRVDIVTASLHDAPPQG
PLSDARAVLVRPDGYVAWISPGSRAGLTEALDRWFGPAR
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 chain2qa2 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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PDB2qa2 Crystal structures of two aromatic hydroxylases involved in the early tailoring steps of angucycline biosynthesis
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G9 G11 P12 A13 E32 Q33 R42 G43 Q96 V120 D152 G153 T157 G274 D275 P282 G285 Q286 G287 M288 N289
Binding residue
(residue number reindexed from 1)		G9 G11 P12 A13 E32 Q33 R42 G43 Q96 V120 D152 G153 T157 G274 D275 P282 G285 Q286 G287 M288 N289
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L44 E67 L204 I212 P282
Catalytic site (residue number reindexed from 1) L44 E67 L204 I212 P282
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:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:2qa2, PDBe:2qa2, PDBj:2qa2
PDBsum2qa2
PubMed17669423
UniProtD0VWY3

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