Structure of PDB 4xlo Chain A Binding Site BS01

Receptor Information
>4xlo Chain A (length=458) Species: 115828 (Streptomyces maritimus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLDPATLAAFSAAFRGELIWPSDADYDEARRIWNGTIDRRPALIARCTST
PDVVAAVSFARKSGLLVAVRGGGHSMAGHSVCDGGIVIDLSLMNSIKVSR
RLRRARAQGGCLLGAFDTATQAHMLATPAGVVSHTGLGGLVLGGGFGWLS
RKYGLSIDNLTSVEIVTADGGVLTASDTENPDLFWAVRGGGGNFGVVTAF
EFDLHRVGPVRFASTYYSLDEGPQVIRAWRDHMATAPDELTWALYLRLAP
PLPELPADMHGKPVICAMSCWIGDPHEGERQLESILHAGKPHGLTKATLP
YRALQAYSFPGAVVPDRIYTKSGYLNELSDEATDTVLEHAADIASPFTQL
ELLYLGGAVARVPDDATAYPNRQSPFVTNLAAAWMDPTEDARHTAWAREG
YRALAGHLSGGYVNFMNPGEADRTREAYGAAKFERLQGVKAKYDPTNLFR
LNQNIPPS
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 chain4xlo 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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PDB4xlo Flavin-mediated dual oxidation controls an enzymatic Favorskii-type rearrangement.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		W37 V73 R74 G75 G76 G77 H78 S79 M80 S84 L94 G113 G134 V135 V136 G140 G142 G143 L144 L146 F150 V200 V201 Y416 N418 L455 N456
Binding residue
(residue number reindexed from 1)		W33 V69 R70 G71 G72 G73 H74 S75 M76 S80 L90 G109 G130 V131 V132 G136 G138 G139 L140 L142 F146 V196 V197 Y412 N414 L451 N452
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H78 S137 T245
Catalytic site (residue number reindexed from 1) H74 S133 T241
Enzyme Commision number ?
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:4xlo, PDBe:4xlo, PDBj:4xlo
PDBsum4xlo
PubMed24162851
UniProtQ9KHK2

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