Structure of PDB 3w8x Chain B Binding Site BS01

Receptor Information
>3w8x Chain B (length=461) Species: 115828 (Streptomyces maritimus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFPQLDPATLAAFSAAFRGELIWPSDADYDEARRIWNGTIDRRPALIARC
TSTPDVVAAVSFARKSGLLVAVRGGGHSMAGHSVCDGGIVIDLSLMNSIK
VSRRLRRARAQGGCLLGAFDTATQAHMLATPAGVVSHTGLGGLVLGGGFG
WLSRKYGLSIDNLTSVEIVTADGGVLTASDTENPDLFWAVRGGGGNFGVV
TAFEFDLHRVGPVRFASTYYSLDEGPQVIRAWRDHMATAPDELTWALYLR
LAPPLPELPADMHGKPVICAMSCWIGDPHEGERQLESILHAGKPHGLTKA
TLPYRALQAYSFPGAVVPDRIYTKSGYLNELSDEATDTVLEHAADIASPF
TQLELLYLGGAVARVPDDATAYPNRQSPFVTNLAAAWMDPTEDARHTAWA
REGYRALAGHLSGGYVNFMNPGEADRTREAYGAAKFERLQGVKAKYDPTN
LFRLNQNIPPS
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 chain3w8x Chain B Residue 600 [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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PDB3w8x Flavin-mediated dual oxidation controls an enzymatic Favorskii-type rearrangement.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		W37 V73 R74 G75 G76 G77 H78 S79 M80 S84 L94 G134 V135 V136 G140 G142 G143 L144 L146 F150 V201 Y416 N418 L455 N456
Binding residue
(residue number reindexed from 1)		W36 V72 R73 G74 G75 G76 H77 S78 M79 S83 L93 G133 V134 V135 G139 G141 G142 L143 L145 F149 V200 Y415 N417 L454 N455
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H78 S137 T245
Catalytic site (residue number reindexed from 1) H77 S136 T244
Enzyme Commision number 1.13.12.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:3w8x, PDBe:3w8x, PDBj:3w8x
PDBsum3w8x
PubMed24162851
UniProtQ9KHK2

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