Structure of PDB 1lvc Chain C Binding Site BS01

Receptor Information
>1lvc 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 IDDOT
InChIInChI=1S/C17H21N6O13P3/c18-10-4-2-1-3-9(10)17(24)34-11-5-13(23-8-22-14-15(19)20-7-21-16(14)23)33-12(11)6-32-38(28,29)36-39(30,31)35-37(25,26)27/h1-4,7-8,11-13H,5-6,18H2,(H,28,29)(H,30,31)(H2,19,20,21)(H2,25,26,27)/t11-,12+,13+/m0/s1
InChIKeyFIWKNPONGIOEHC-YNEHKIRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.5c1ccc(c(c1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N
OpenEye OEToolkits 1.7.5c1ccc(c(c1)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N
CACTVS 3.385Nc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
FormulaC17 H21 N6 O13 P3
Name3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000058631591
PDB chain1lvc Chain C Residue 1999 [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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PDB1lvc Physiological calcium concentrations regulate calmodulin binding and catalysis of adenylyl cyclase exotoxins
Resolution3.6 Å
Binding residue
(original residue number in PDB)		K346 H351 S354 K382 E386 D493 H577 N583 F586
Binding residue
(residue number reindexed from 1)		K55 H60 S63 K91 E95 D202 H286 N292 F295
Annotation score2
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:1lvc, PDBe:1lvc, PDBj:1lvc
PDBsum1lvc
PubMed12485993
UniProtP40136|CYAA_BACAN Calmodulin-sensitive adenylate cyclase (Gene Name=cya)

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