Structure of PDB 1jcg Chain A Binding Site BS01

Receptor Information
>1jcg Chain A (length=335) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLRKDIGIDLGTANTLVFLRGKGIVVNEPSVIAIDSTTGEILKVGLEAKN
MIGKTPATIKAIRPMRDGVIADYTVALVMLRYFINKAKGGMNLFKPRVVI
GVPIGITDVERRAILDAGLEAGASKVFLIEEPMAAAIGSNLNVEEPSGNM
VVDIGGGTTEVAVISLGSIVTWESIRIAGDEMDEAIVQYVRETYRVAIGE
RTAERVKIEIGNVFPSKENDELETTVSGIDLSTGLPRKLTLKGGEVREAL
RSVVVAIVESVRTTLEKTPPELVSDIIERGIFLTGGGSLLRGLDTLLQKE
TGISVIRSEEPLTAVAKGAGMVLDKVNILKKLQGA
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 chain1jcg Chain A Residue 346 [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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PDB1jcg Prokaryotic origin of the actin cytoskeleton.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		T12 A13 E131 G155 G156 G157 T158 G179 E204 K207 I208 G285 G286 G287 L289
Binding residue
(residue number reindexed from 1)		T12 A13 E131 G155 G156 G157 T158 G179 E204 K207 I208 G285 G286 G287 L289
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
Biological Process
GO:0000902 cell morphogenesis
GO:0008360 regulation of cell shape
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jcg, PDBe:1jcg, PDBj:1jcg
PDBsum1jcg
PubMed11544518
UniProtQ9WZ57

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