Structure of PDB 8ppp Chain B Binding Site BS01

Receptor Information
>8ppp Chain B (length=498) Species: 2017 (Streptoalloteichus hindustanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGYLHRVVEGLKANAGGEALVSADRRLTGAETLEEIHRTARALAAQGLRP
GDGVVTLHGNGVEAVVLRIAVQLLGCRYAGLRPVFATREKANFLAEAEAA
AFVYQPDMADEAAELLREVPTPRVLSLGPAPLGEDLVALAGAQSAEPVEF
TADERAATAVGFTAKGVCRAPFDLEACLDASLTIFGEGPWRFLVCIPIAD
LGGEMAEWTLAAGGTVVLREDFEPADILATIGAERTTHVFCAPGWVYQLA
EHPALADADLSSLTQIPYGGAPSTPARIADALEKLGRPLLVHCYGSQEGG
WMTWLSAEDHVRADRYLLNSVGKALPGTEIAIRDQDGADLPVGTVGEVCV
RSTMLMRGYWRLPELTAKTVRDGWLHTGDLGRLDTEGYLYLVDRAKDVII
VEAYNVYSQEVEHVLTGHPDVRYAAVVGVPDHDTTEAVYAAVVPAEGVGE
IDVDELRALVRTTLGPVHEPKHLDVVDTIPTTPRGHPDKSALRTRWRA
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain8ppp 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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PDB8ppp Broad Spectrum Enantioselective Amide Bond Synthetase from Streptoalloteichus hindustanus.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		T163 G276 A277 P278 H298 C299 Y300 G301 S302 Q303 D385
Binding residue
(residue number reindexed from 1)		T163 G270 A271 P272 H292 C293 Y294 G295 S296 Q297 D379
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links