Structure of PDB 6xrc Chain B Binding Site BS01

Receptor Information
>6xrc Chain B (length=595) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLADAVAHLTPERWEEANRLLVRKALAEFTHERLLTPEREPDDGGGQTYV
VRSDDGQTAYRFTATVRALDHWQVDAASVTRHRDGAELPLAALDFFIELK
QTLGLSDEILPVYLEEISSTLSGTCYKLTKPQLSSAELARSGDFQAVETG
MTEGHPCFVANNGRLGFGIHEYLSYAPETASPVRLVWLAAHRSRAAFTAG
VGIEYESFVRDELGAATVDRFHGVLRGRGLDPADYLLIPVHPWQWWNKLT
VTFAAEVARGHLVCLGEGDDEYLAQQSIRTFFNASHPGKHYVKTALSVLN
MGFMQGLSAAYMEATPAINDWLARLIEGDPVLKETGLSIIRERAAVGYRH
LEYEQATDRYSPYRKMLAALWRESPVPSIREGETLATMASLVHQDHEGAS
FAGALIERSGLTPTEWLRHYLRAYYVPLLHSFYAYDLVYMPHGENVILVL
ADGVVRRAVYKDIAEEIAVMDPDAVLPPEVSRIAVDVPDDKKLLSIFTDV
FDCFFRFLAANLAEEGIVTEDAFWRTVAEVTREYQESVPELADKFERYDM
FAPEFALSCLNRLQLRDNRQMVDLADPSGALQLVGTLKNPLAGRL
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 chain6xrc Chain B Residue 702 [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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PDB6xrc Cofactor Complexes of DesD, a Model Enzyme in the Virulence-related NIS Synthetase Family.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		G155 H156 Q277 S278 R280 T281 K294 N301 M302 Q306 R373 H443 E445 N446 D463
Binding residue
(residue number reindexed from 1)		G154 H155 Q276 S277 R279 T280 K293 N300 M301 Q305 R372 H442 E444 N445 D462
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0019290 siderophore biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xrc, PDBe:6xrc, PDBj:6xrc
PDBsum6xrc
PubMed32885650
UniProtQ9L069

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