Structure of PDB 5wrs Chain A Binding Site BS01

Receptor Information
>5wrs Chain A (length=431) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSKLQALFAHPLYNVPEEPPLLGAEDSLLASQEALRYYRRKVARWNRRHK
MYREQMDPPLQLRLEASWVQFHLGINRHGLYSRSSPVVSKLLQDMRHFPT
ISADYSQDEKALLGACDCTQIVKSGVHLKLVLRFSDFGKAMFKPMRQQRD
EETPVDFFYFIDFQRHNAEIAAFHLDRILDFRRVPPTVGRIVNVTKEILE
VTKNEILQSVFFVSPASNVCFFAKCPYMCKTEYAVCGKPHLLEGSLSAFL
PSLNLAPRLSVPNPWIRSYTLAGKEEWEVNPLYCDTVKQIYPYNNSQRLL
NVIDMAIFDFLIGNMDRHHYEMFTKFGDDGFLIHLDNARGFGRHSHDEIS
ILSPLSQCCMIKKKTLLHLQLLAQADYRLSDVMRESLLEDQLSPVLTEPH
LLALDRRLQTILRTVEGCIVAHGQQSVIVDG
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 chain5wrs Chain A Residue 604 [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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PDB5wrs Structure of Fam20A reveals a pseudokinase featuring a unique disulfide pattern and inverted ATP-binding
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y125 K129 K233 P279 S341 A342 F343 L344 S346 L347 R352
Binding residue
(residue number reindexed from 1)		Y37 K41 K139 P185 S247 A248 F249 L250 S252 L253 R258
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.52,Kd=3uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5wrs, PDBe:5wrs, PDBj:5wrs
PDBsum5wrs
PubMed28432788
UniProtQ96MK3|FA20A_HUMAN Pseudokinase FAM20A (Gene Name=FAM20A)

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