Structure of PDB 3vnq Chain A Binding Site BS01

Receptor Information
>3vnq Chain A (length=497) Species: 1931 (Streptomyces sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSDPIARNSDLVSLFREVAATAPERTALSAEDDRISYGRLDAWSDAVART
LLAEGVRPGDRVALRMSPGAEAIVAILAILKCGAAYVPVDLRNPVSRSDF
ILADSGASALIGEPHEGCAVTRVVRTAAVAECKDAEAPGPGAEDMAYVIY
TSGTTGNPKGVPVRHANVLALLAGAPSVFDFSGDDRWLLFHSLSFDFSVW
EIWGAFSTGAELVVLPHWAARTPEQYLAVIIDRGVTVINQTPTAFLALTE
AAVRGGRDVSGLRYVIFGGEKLTAPMLRPWAKAFGLDRPRLVNGYGITET
TVFTTFEEITEAYLAQDASIIGRALPSFGTRVVGDDGRDVAPGETGELWL
SGAQLAEGYLRRPELTAEKFPEVVRYYRTGDLVSELPDGRFAYEGRADLQ
IKLRGYRIELSDIETAVRRHDDVVDAVVTVREFKPGDLRLVCAYVAREGS
ATTARELRNHIKTLLPAYMHPARYLPLPGLPRTVNGKVDRAAVARSW
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3vnq Chain A 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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PDB3vnq Substrate recognition mechanism of NRPS adenylation protein from Streptomyces
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T163 S164 G165 T166 T167 K171 G281 E282 K283 Y307 G308 I309 D401 Y413 R416 K507
Binding residue
(residue number reindexed from 1)		T151 S152 G153 T154 T155 K159 G269 E270 K271 Y295 G296 I297 D381 Y393 R396 K487
Annotation score4
External links