Structure of PDB 5buk Chain A Binding Site BS01

Receptor Information
>5buk Chain A (length=434) Species: 467194 (Streptomyces sp. CNQ-418) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPQFDVGIIGGGPAGSTTASYLARAGLKVALFESDNFPREHVGESLVPAT
TPVLVDIDAFDKVEAAGFPKKFGAAWTSADSGPSDKMGFTGLDHDFRAAE
IMFNERTQSGVHKDYTFHVDRGQFDLLLLKHAEEQGAKVHQGVRVNRVNF
DGAFPVLETSVAGQRAKVPVKMVVDASGRRTQLGSQLKVKEKDPVFNQYA
IHTWFDNFDRKALAVDQSQSDFIFIHFLPVIDTWVWQIPITDTITSVGVV
TQKERLDLEKFFWDTLGSRPELHKALKESEQVRPLKTEGDYSYALTKVCG
DNFLMVGDAARFVDPIFSSGVSVALNSARIASADIIAAHRAGDYSKKRFD
TYESMLRRGVNNWYEFISIYYRLNILFTAFVQDPRYRIDVLKMLQGDVYD
DEEPKALAAMREIVKAVEEDPNHLWHPFLGSLKA
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 chain5buk Chain A 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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PDB5buk Biosynthesis of coral settlement cue tetrabromopyrrole in marine bacteria by a uniquely adapted brominase-thioesterase enzyme pair.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I10 G11 G13 P14 A15 F33 E34 S35 R40 H42 V43 G44 S46 R122 R145 V146 S178 Q183 D296 D314 F318 P321 S324 G326 V327
Binding residue
(residue number reindexed from 1)		I9 G10 G12 P13 A14 F32 E33 S34 R39 H41 V42 G43 S45 R121 R144 V145 S177 Q182 D290 D308 F312 P315 S318 G320 V321
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:5buk, PDBe:5buk, PDBj:5buk
PDBsum5buk
PubMed27001835
UniProtJ7H1A1

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