Structure of PDB 4czj Chain B Binding Site BS01

Receptor Information
>4czj Chain B (length=317) Species: 155892 (Caulobacter vibrioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIAIDLGTANTLIYQKGKGIVLNEPSVVALRNVGGRKVVHAVGIEAKQML
GRTPGHMEAIRPMRDGVIADFEVAEEMIKYFIRKVHNPKVIVCVPSGATA
VERRAINDSCLNAGARRVGLIDEPMAAAIGAGLPIHEPTGSMVVDIGGGT
TEVAVLSLSGIVYSRSVRVGGDKMDEAIISYMRRHHNLLIGETTAERIKK
EIGTARAPADGEGLSIDVKGRDLMQGVPREVRISEKQAADALAEPVGQIV
EAVKVALEATPPELASDIADKGIMLTGGGALLRGLDAEIRDHTGLPVTVA
DDPLSCVALGCGKVLEH
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 chain4czj Chain B Residue 1336 [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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PDB4czj Bacterial Actin Mreb Forms Antiparallel Double Filaments.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G18 T19 A20 N21 G164 G165 G166 E213 K216 K217 G294 G295 L298 L299 L321
Binding residue
(residue number reindexed from 1)		G7 T8 A9 N10 G147 G148 G149 E196 K199 K200 G277 G278 L281 L282 L304
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
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:4czj, PDBe:4czj, PDBj:4czj
PDBsum4czj
PubMed24843005
UniProtA0A0H3C7V4|MREB_CAUVN Cell shape-determining protein MreB (Gene Name=mreB)

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