Structure of PDB 8xaw Chain B Binding Site BS03

Receptor Information
>8xaw Chain B (length=567) 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
RKYGVTLLLASQRPSEISETIFSQCNTFISMRLTNPDDQNYVKRLLPDTV
GDITNLLPSLKEGEALIMGDSISIPSIVKIEKCTIPPSSIDIKYLDEWRK
EWVDSEFDKIIEQWSKS
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 B Residue 601 [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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PDB8xaw Cryo-EM structure of DUF4297Q53AK55A-HerA-AMPPNP-DNA
Resolution2.73 Å
Binding residue
(original residue number in PDB)		G154 G156 K157 S158 H159 Q466 E516 G517 S543 D545
Binding residue
(residue number reindexed from 1)		G150 G152 K153 S154 H155 Q462 E512 G513 S539 D541
Annotation score4
External links