Structure of PDB 1k90 Chain C Binding Site BS01

Receptor Information
>1k90 Chain C (length=503) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIDVLKGEKALKASGLVPEHADAFKKIARELNTYILFRPVNKLATNLIKS
GVATKGLNVHGKSSDWGPVAGYIPFDQDLSKKHGQQLAVEKGNLENKKSI
TEHEGEIGKIPLKLDHLRIEELKENGIILKGKKEIDNGKKYYLLESNNQV
YEFRISDENNEVQYKTKEGKITVLGEKFNWRNIEVMAKNVEGVLKPLTAD
YDLFALAPSLTEIKKQIPQKEWDKVVNTPNSLEKQKGVTNLLIKYGIERK
PDSTKGTLSNWQKQMLDRLNEAVKYTGYTGGDVVNHGTEQDNEEFPEKDN
EIFIINPEGEFILTKNWEMTGRFIEKNITGKDYLYYFNRSYNKIAPGNKA
YIEWTDPITKAKINTIPTSAEFIKNLSSIRRSSNVGVYKDSGDKDEFAKK
ESVKKIAGYLSDYYNSANHIFSQEKKRKISIFRGIQAYNEIENVLKSKQI
APEYKNYFQYLKERITNQVQLLLTHQKFKLLYKQLNFTENETDNFEVFQK
IID
Ligand information
Ligand ID3AT
InChIInChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
InChIKeyNLIHPCYXRYQPSD-BAJZRUMYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
FormulaC10 H16 N5 O12 P3
Name3'-DEOXYADENOSINE-5'-TRIPHOSPHATE;
CORDYCEPIN TRIPHOSPHATE
ChEMBLCHEMBL480329
DrugBankDB01860
ZINCZINC000013540909
PDB chain1k90 Chain C Residue 904 [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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PDB1k90 Structural basis for the activation of anthrax adenylyl cyclase exotoxin by calmodulin.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		K346 L348 K353 S354 K372 D493 G578 T579 D582 N583
Binding residue
(residue number reindexed from 1)		K55 L57 K62 S63 K81 D202 G287 T288 D291 N292
Annotation score3
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0008294 calcium- and calmodulin-responsive adenylate cyclase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1k90, PDBe:1k90, PDBj:1k90
PDBsum1k90
PubMed11807546
UniProtP40136|CYAA_BACAN Calmodulin-sensitive adenylate cyclase (Gene Name=cya)

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