Structure of PDB 3zxs Chain C Binding Site BS01

Receptor Information
>3zxs Chain C (length=505) Species: 272943 (Cereibacter sphaeroides 2.4.1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTRLILVLGDQLSDDLPALRAADPAADLVVMAEVMEEGTYVPHHPQKIAL
ILAAMRKFARRLQERGFRVAYSRLDDPDTGPSIGAELLRRAAETGAREAV
ATRPGDWRLIEALEAMPLPVRFLPDDRFLCPADEFARWTEGLRMEWFYRE
MRRRTGLLMEGDEPAGGKWNFDTENRKPAAPDLLRPRPLRFEPDAEVRAV
LDLVEARFPRHFGRLRPFHWATDRAEALRALDHFIRESLPRFGDEQDAML
ADDPFLSHALLSSSMNLGLLGPMEVCRRAETEWREGRAPLNAVEGFIRQI
LGWREYVRGIWTLSGPDYIRSNGLGHSAALPPLYWGKPTRMACLSAAVAQ
TRDLAYAHHIQRLMVTGNFALLAGVDPAEVHEWYLSVYIDALEWVEAPNT
IGMSQFADHGLLGSKPYVSSGAYIDRMSDYCRGCAYAVKDRTGPRACPFN
LLYWHFLNRHRARFERNPRMVQMYRTWDRMEETHRARVLTEAEAFLGRLH
AGEPV
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 chain3zxs Chain C Residue 1509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3zxs Cryb from Rhodobacter Sphaeroides: A Unique Class of Cryptochromes with New Cofactors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H261 A262 L263 S265 M268 N269 Q302 I303 R307 Y359 H362 R365 Y387 D393 A394 V398 E399 N402 T403
Binding residue
(residue number reindexed from 1)		H258 A259 L260 S262 M265 N266 Q299 I300 R304 Y356 H359 R362 Y384 D390 A391 V395 E396 N399 T400
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:3zxs, PDBe:3zxs, PDBj:3zxs
PDBsum3zxs
PubMed22290493
UniProtQ3IXP1

[Back to BioLiP]