Structure of PDB 6fy8 Chain A Binding Site BS01

Receptor Information
>6fy8 Chain A (length=455) Species: 115828 (Streptomyces maritimus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPATLAAFSAAFRGELIWPSDADYDEARRIWNGTIDRRPALIARCTSTPD
VVAAVSFARKSGLLVAVRGGGHSMAGHSVCDGGIVIDLSLMNSIKVSRRL
RRARAQGGCLLGAFDTATQAHMLATPAGVVSHTGLGGLVLGGGFGWLSRK
YGLSIDNLTSVEIVTADGGVLTASDTENPDLFWAVRGGGGNFGVVTAFEF
DLHRVGPVRFASTYYSLDEGPQVIRAWRDHMATAPDELTWALYLRLAPPL
PELPADMHGKPVICAMSCWIGDPHEGERQLESILHAGKPHGLTKATLPYR
ALQAYSFPGAVVPDRIYTKSGYLNELSDEATDTVLEHAADIASPFTQLEL
LYLGGAVARVPDDATAYPNRQSPFVTNLAAAWMDPTEDARHTAWAREGYR
ALAGHLSGGYVNFMNPGEADRTREAYGAAKFERLQGVKAKYDPTNLFRLN
QNIPP
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 chain6fy8 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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PDB6fy8 Enzymatic control of dioxygen binding and functionalization of the flavin cofactor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W37 V73 R74 G75 G76 G77 H78 S79 M80 H83 S84 L94 G134 V135 V136 G140 G142 G143 L144 L146 G149 F150 V201 Y416 N418 F419
Binding residue
(residue number reindexed from 1)		W31 V67 R68 G69 G70 G71 H72 S73 M74 H77 S78 L88 G128 V129 V130 G134 G136 G137 L138 L140 G143 F144 V195 Y410 N412 F413
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H78 S137 T245
Catalytic site (residue number reindexed from 1) H72 S131 T239
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:6fy8, PDBe:6fy8, PDBj:6fy8
PDBsum6fy8
PubMed29686059
UniProtQ9KHK2

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