Structure of PDB 6fn0 Chain A Binding Site BS03

Receptor Information
>6fn0 Chain A (length=496) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKNSIIWFRKGLRLHDNPALLEACKDAKHVYPVFVLDPHFLQQSSYKVSV
NRYNFLLESLEDLQRSFQARGSRLLVLRGKPEEVFPRVFREWGVTQLCFE
HDTEPYAKVRDAAVRRLAAEAGVEVVTPISHTLYDTDMLVARNGGAAPLT
MQSFTKLVDRVGDPPAPAPDPPAAMPPPAEDMPSAAPAATGVPTWQEVGF
KEPPLTVFKGGETEALARLEAAFQDPKWVAGFQKPDTDPSAWEKPATTVL
SPYLKFGCLSARLFHARLLEVYRRHPAHSQPPVSLRGQLLWREFFYTVGS
TTPNFHRMAGNPVCKQIDWDDNPEFLAAWREARTGFPWIDAIMTQLVTWG
WMHHLARHSVACFLTRGDLYVSWERGMEVFEEHLIDQDHYLNAANWMWLS
ASAFFSQYFRVYSPVVFGKKYDPEGRFIRKFLPVLKDMPAKYIYEPWTAP
LEVQRKAGCVVGRDYPAPIVDHAVASKACIARMAAAYRRSKGEKLA
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 chain6fn0 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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PDB6fn0 Structure of the bifunctional cryptochrome aCRY from Chlamydomonas reinhardtii.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K237 T250 T251 V252 L253 S254 L257 Q291 R295 F298 W354 H357 R360 F383 D389 D391 L394 N395 N398 W399
Binding residue
(residue number reindexed from 1)		K234 T247 T248 V249 L250 S251 L254 Q288 R292 F295 W351 H354 R357 F380 D386 D388 L391 N392 N395 W396
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q291 W294 W322 H357 W376 W399
Catalytic site (residue number reindexed from 1) Q288 W291 W319 H354 W373 W396
Enzyme Commision number ?
External links