Structure of PDB 1u3d Chain A Binding Site BS05

Receptor Information
>1u3d Chain A (length=485) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSIVWFRRDLRVEDNPALAAAVRAGPVIALFVWAPEEEGHYHPGRVSRWW
LKNSLAQLDSSLRSLGTCLITKRSTDSVASLLDVVKSTGASQIFFNHLYD
PLSLVRDHRAKDVLTAQGIAVRSFNADLLYEPWEVTDELGRPFSMFAAFW
ERCLSMPYDPESPLLPPKKIISGDVSKCVADPLVFEDDSEKGSNALLARA
WSPGWSNGDKALTTFINGPLLEYSKNRRKADSATTSFLSPHLHFGEVSVR
KVFHLVRIKQVAWANEGNEAGEESVNLFLKSIGLREYSRYISFNHPYSHE
RPLLGHLKFFPWAVDENYFKAWRQGRTGYPLVDAGMRELWATGWLHDRIR
VVVSSFFVKVLQLPWRWGMKYFWDTLLDADLESDALGWQYITGTLPDSRE
FDRIDNPQFEGYKFDPNGEYVRRWLPELSRLPTDWIHHPWNAPESVLQAA
GIELGSNYPLPIVGLDEAKARLHEALSQMWQLEAA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1u3d Chain A Residue 511 [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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PDB1u3d Structure of the photolyase-like domain of cryptochrome 1 from Arabidopsis thaliana.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R239 L296 D359 R360 V363 L398 Y402 D409
Binding residue
(residue number reindexed from 1)		R227 L284 D347 R348 V351 L386 Y390 D397
Annotation score4
Binding affinityMOAD: Kd=75uM
Enzymatic activity
Catalytic site (original residue number in PDB) S293 L296 W324 D359 W377 W400
Catalytic site (residue number reindexed from 1) S281 L284 W312 D347 W365 W388
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009882 blue light photoreceptor activity
Biological Process
GO:0009785 blue light signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1u3d, PDBe:1u3d, PDBj:1u3d
PDBsum1u3d
PubMed15299148
UniProtQ43125|CRY1_ARATH Cryptochrome-1 (Gene Name=CRY1)

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