Structure of PDB 3sn9 Chain D Binding Site BS01

Receptor Information
>3sn9 Chain D (length=158) Species: 491 (Neisseria meningitidis serogroup B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIDEQSLHNARRLFESGDIDRIEVGTTAGLQQIHRYLFGGLYDFAGQIRE
DNISKGGFRFANAMYLKEALVKIEQMPERTFEEIIAKYVEMNIAHPFLEG
NGRSTRIWLDLVLKKNLKKVVNWQNVSKTLYLQAMERSPVNDLELRFLLK
DNLTDDVD
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 chain3sn9 Chain D Residue 300 [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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PDB3sn9 Adenylylation control by intra- or intermolecular active-site obstruction in Fic proteins.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		K67 N104 H107 G112 N113 G114 R115 R118 K140 Y143 M147 E148
Binding residue
(residue number reindexed from 1)		K55 N92 H95 G100 N101 G102 R103 R106 K128 Y131 M135 E136
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0042803 protein homodimerization activity
GO:0070733 AMPylase activity
Biological Process
GO:0018117 protein adenylylation
GO:0051302 regulation of cell division

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3sn9, PDBe:3sn9, PDBj:3sn9
PDBsum3sn9
PubMed22266942
UniProtQ7DDR9|NMFIC_NEIMB Protein adenylyltransferase NmFic (Gene Name=NMB0255)

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