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Structure of PDB 4amf Chain A Binding Site BS01

Receptor Information
>4amf Chain A (length=581) Species: 205922 (Pseudomonas fluorescens Pf0-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRLLGFDSIPAATTDTISLPKGYKSSVLISWGQPLHKNGPAFDPSGNGTA
AAQEVQFGDNNDGMSLFEFPGEKNRALMAINNEYTNYRYLYPHGGMPQSA
EDVRKALACEGVSVIEVQRKNGQWQFVQGSRYNRRIHGNSPLRISGPAAG
HELMKTSADKHGKKVLGTFQNCANGKTPWGTYLTCEENFTDCFGSSNAQQ
QFDPAQKRYGVSAASREINWHPFDPRFDMAKNPNELNRHGWVVEIDPFDP
QSTPVKRTALGRFKHENAALAETDDGRAVVYMGDDERGEFIYKFVSRDKI
NHRNAKANRDILDHGTLYVARFDAGDGNPDHPKGQGQWIELTHGKNGIDA
SSGFADQAEVLIHARLAASVVGATRMDRPEWIVVSPKDGQVYCTLTNNAK
RGEDGQPVGGPNPREKNVYGQILRWRTDRDDHASKTFAWDLFVVAGNPSV
HAGTPKGGSSNITPQNMFNSPDGLGFDKAGRLWILTDGDSSNAGDFAGMG
NNQMLCADPATGEIRRFMVGPIGCEVTGISFSPDQKTLFVGIQHPGENGG
STFPEHLPNGKPRSSVMAITREDGGIVGAHH
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4amf Chain A Residue 1589 [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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PDB4amf A Complex Iron-Calcium Cofactor Catalyzing Phosphotransfer Chemistry
Resolution1.52 Å
Binding residue
(original residue number in PDB)		E90 E194 R223 R294 R385 E387 D494
Binding residue
(residue number reindexed from 1)		E83 E187 R216 R287 R378 E380 D487
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.1: alkaline phosphatase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links

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