Structure of PDB 8ijy Chain A Binding Site BS03

Receptor Information
>8ijy Chain A (length=501) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVGIWILGDQLTLQHPALSSRAVDQSQTRILLVESLEHAQRRPYHRQKLV
LLWSAMRHFADELRSQGWTVDYVEQADSFQTAVSAWCQQYQIAELQVMEP
ADRSFRAIISSLELTSSLHWLSNCQFLWSTAEFTAWAKPYRQLRLENFYR
EGRKRWQVLLTEDQEPIGGQWNFDPENRKPPKTGLQPPPAAHFLPDAITQ
TVIETVRSLELPLYGKLEPFHWPVTRSQALEALDQFLTVKLKTFGPYQDA
MVSGQATMWHSLIAPALNLGLLHPLEVIRQTEQAFHNNQAPIASVEGFIR
QILGWREYMYGLHHYFPDTYGQSNWFEHDRPLPEFFWTGQTDLHCLQQCF
QQIEAIGYSHHIQRLMILANFALIAGLDPWAVKEWFQATHLDAYDWVMET
NVLGMGLFADGGKLASKPYAASANYINRMSNYCQNCRYDPKQRLGDRACP
FNALYWDFLDRHEQKLQAQGRMGLILKQLQKLPDSDRAAIRDQAAHWQAS
W
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 chain8ijy Chain A Residue 603 [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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PDB8ijy Synechococcus elongatus 6-4 photolyase with an 8-HDF as the antenna chromophore and a covalently linked FAD as the catalytic cofactor
Resolution2.38 Å
Binding residue
(original residue number in PDB)		F245 H261 S262 L263 I264 A265 Q302 I303 W306 R307 M310 Y359 H362 R365 F387 D393 A394 V398 M399 N402
Binding residue
(residue number reindexed from 1)		F244 H260 S261 L262 I263 A264 Q301 I302 W305 R306 M309 Y358 H361 R364 F386 D392 A393 V397 M398 N401
Annotation score4
External links