Structure of PDB 5tsh Chain B Binding Site BS02

Receptor Information
>5tsh Chain B (length=376) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APVVKLVNLILTDAIKRKASDIHIEPYERSFRVRYRIDGVLYEVMKPPLK
LKNAITSRIKIMAELDIAERRLPQDGRIKIDYRVSVLPTLFGEKVVLRLL
LQLDMTKLGYEPDALHYFKEAIHKPFGMVLVTGPTGSGKTVSLYSALGEL
NKTTENISTAEDPVEFNFAGINQVQMHEDIGLNFAAALRSFLRQDPDIIM
IGEIRDFETAEIAIKAALTGHLVLSTLHTNDAPATINRLLNMGVEPFLVA
SAVNLITAQRLARRVCSECKQPEEIPIQALIDAGVSPDEGPSYVCYKGTG
CVKCNNTGYKGRVGFYQVMPMLEEIRELILNGANTAEIKRESMRLGIKTM
RQSGLTKLKEGVTSFEEVLRVTVADD
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 chain5tsh Chain B Residue 602 [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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PDB5tsh The molecular mechanism of the type IVa pilus motors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L300 T327 G328 G330 K331 T332 V333 L453 R504
Binding residue
(residue number reindexed from 1)		L108 T135 G136 G138 K139 T140 V141 L261 R312
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Biological Process
GO:0009297 pilus assembly
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5tsh, PDBe:5tsh, PDBj:5tsh
PDBsum5tsh
PubMed28474682
UniProtQ39VU7

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