Structure of PDB 8xaw Chain D Binding Site BS03

Receptor Information
>8xaw Chain D (length=563) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDINAEVVSVSPNKLKISVDDLEEFKIAEEKLGVGSYLRVSDNQDVALLA
IIDNFSIEVKESQKQKYMIEASPIGLVKNGKFYRGGDSLALPPKKVEPAK
LDEIISIYSDSIDINDRFTFSSLSLNTKVSVPVNGNRFFNKHIAIVGSTG
SGKSHTVAKILQKAVDEKQEGYKGLNNSHIIIFDIHSEYENAFPNSNVLN
VDTLTLPYWLLNGDELEELFLDTEANDHNQRNVFRQAITLNKKIHFQGDP
ATKEIISFHSPYYFDINEVINYINNRNNERKNKDNEHIWSDEEGNFKFDN
ENAHRLFKENVTPDGSSAGALNGKLLNFVDRLQSKIFDKRLDFILGEGSK
SVTFKETLETLISYGKDKSNITILDVSGVPFEVLSICVSLISRLIFEFGY
HSKKIKRKSNENQDIPILIVYEEAHKYAPKSDLSKYRTSKEAIERIAKEG
RKYGVTLLLASQRPSEISETIFSQCNTFISMRLTNPDDQNYVKRLLPDIT
NLLPSLKEGEALIMGDSISIPSIVKIEKCTIPPSSIDIKYLDEWRKEWVD
SEFDKIIEQWSKS
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 chain8xaw Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8xaw Cryo-EM structure of DUF4297Q53AK55A-HerA-AMPPNP-DNA
Resolution2.73 Å
Binding residue
(original residue number in PDB)		T153 G154 G156 K157 S158 H159 E427 E516 S543
Binding residue
(residue number reindexed from 1)		T149 G150 G152 K153 S154 H155 E423 E508 S535
Annotation score4
External links