Structure of PDB 3iqw Chain B Binding Site BS03

Receptor Information
>3iqw Chain B (length=255) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEPTLQSILDQRSLRWIFVGGKGGVGKTTTSCSLAIQLAKVRRSVLLLS
TDPAHNLSDAFSQKFGKEARLVEGFDNLYAMEIDPIDEAMSFAEVLKQVN
SLSYETIVFDTAPTGHTLRFLQFPTVLEMEKLDSLRVTISEVNAQFKDER
LTTFVCVCIPEFLSLYETERMIQELANYGIDTHCIVVNQLLFPKPGSDCE
QCTARRRMQKKYLDQIEELYDEEFNVVKMPLLVEEVRGKERLEKFSEMLI
KPFVP
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 chain3iqw Chain B Residue 1 [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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PDB3iqw Structural insights into tail-anchored protein binding and membrane insertion by Get3.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G37 G39 K40 T41 T42 N270 L313 L314 E317 V318 F327
Binding residue
(residue number reindexed from 1)		G25 G27 K28 T29 T30 N188 L231 L232 E235 V236 F245
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G37 G39 K40 T41 T42 D64
Catalytic site (residue number reindexed from 1) G25 G27 K28 T29 T30 D52
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Biological Process
GO:0006620 post-translational protein targeting to endoplasmic reticulum membrane
GO:0045048 protein insertion into ER membrane
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0043529 GET complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3iqw, PDBe:3iqw, PDBj:3iqw
PDBsum3iqw
PubMed19948960
UniProtG0SFE0

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