Structure of PDB 4gu5 Chain A Binding Site BS02

Receptor Information

>4gu5 Chain A (length=537) Species: 7227 (Drosophila melanogaster)

TRGANVIWFRHGLRLHDNPALLAALADKDQGIALIPVFIFDGESAGTKNV
GYNRMRFLLDSLQDIDDQLQAATDGRGRLLVFEGEPAYIFRRLHEQVRLH
RICIEQDCEPIWNERDESIRSLCRELNIDFVEKVSHTLWDPQLVIETNGG
IPPLTYQMFLHTVQIIGLPPRPTADARLEDATFVELDPEFCRSLKLFEQL
PTPEHFNVYGDNMGFLAKINWRGGETQALLLLDERLKVEQHAFERGFYLP
NQALPNIHDSPKSMSAHLRFGCLSVRRFYWSVHDLFKNVQLRACVRGVQM
TGGAHITGQLIWREYFYTMSVNNPNYDRMEGNDICLSIPWAKPNENLLQS
WRLGQTGFPLIDGAMRQLLAEGWLHHTLRNTVATFLTRGGLWQSWEHGLQ
HFLKYLLDADWSVCAGNWMWVSSSAFERLLDSSLVTCPVALAKRLDPDGT
YIKQYVPELMNVPKEFVHEPWRMSAEQQEQYECLIGVHYPERIIDLSMAV
KRNMLAMKSLRNSLITPPPHCRPSNEEEVRQFFWLAD

Ligand information

• Ligand ID: FAD
• InChI: InChI=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
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=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 1.5.0: Cc1cc2c(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 1.5.0: Cc1cc2c(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 3.341: Cc1cc2N=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 10.04: O=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
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 4gu5 Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gu5 Updated structure of Drosophila cryptochrome.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S265 S267 L270 Q311 W314 R315 F318 H378 R381 F404 D410 A411 D412 V415 C416 N419
• Binding residue (residue number reindexed from 1): S263 S265 L268 Q309 W312 R313 F316 H376 R379 F402 D408 A409 D410 V413 C414 N417
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Q311 W314 W342 H378 W397 W420
• Catalytic site (residue number reindexed from 1): Q309 W312 W340 H376 W395 W418

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003677 DNA binding
• GO:0003913 DNA photolyase activity
• GO:0005515 protein binding
• GO:0009881 photoreceptor activity
• GO:0009882 blue light photoreceptor activity
• GO:0050660 flavin adenine dinucleotide binding
• GO:0071949 FAD binding

Biological Process

• GO:0007602 phototransduction
• GO:0007623 circadian rhythm
• GO:0009416 response to light stimulus
• GO:0009588 UV-A, blue light phototransduction
• GO:0009637 response to blue light
• GO:0009649 entrainment of circadian clock
• GO:0009785 blue light signaling pathway
• GO:0032922 circadian regulation of gene expression
• GO:0042332 gravitaxis
• GO:0042752 regulation of circadian rhythm
• GO:0043153 entrainment of circadian clock by photoperiod
• GO:0045187 regulation of circadian sleep/wake cycle, sleep
• GO:0045475 locomotor rhythm
• GO:0045892 negative regulation of DNA-templated transcription
• GO:0048511 rhythmic process
• GO:0048512 circadian behavior
• GO:0050958 magnetoreception
• GO:0050980 detection of light stimulus involved in magnetoreception
• GO:0071000 response to magnetism
• GO:0071482 cellular response to light stimulus

Cellular Component

• GO:0005634 nucleus
• GO:0005654 nucleoplasm
• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0048471 perinuclear region of cytoplasm

External links

• PDB: RCSB:4gu5, PDBe:4gu5, PDBj:4gu5
• PDBsum: 4gu5
• PubMed: 23518567
• UniProt: O77059|CRY1_DROME Cryptochrome-1 (Gene Name=cry)