Structure of PDB 5bsm Chain B Binding Site BS01

Receptor Information
>5bsm Chain B (length=530) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDIIFRSKLPDIYIPNHLPLHSYCFENISEFSSRPCLINGANKQIYTYAD
VELNSRKVAAGLHKQGIQPKDTIMILLPNSPEFVFAFIGASYLGAISTMA
NPLFTPAEVVKQAKASSAKIIVTQACHVNKVKDYAFENDVKIICIDSAPE
GCLHFSVLTQANEHDIPEVEIQPDDVVALPYSSGTTGLPKGVMLTHKGLV
TSVAQQVDGENPNLYIHSEDVMLCVLPLFHIYSLNSVLLCGLRVGAAILI
MQKFDIVSFLELIQRYKVTIGPFVPPIVLAIAKSPMVDDYDLSSVRTVMS
GAAPLGKELEDTVRAKFPNAKLGQGYGMTEAGPVLAMCLAFAKEPFEIKS
GACGTVVRNAEMKIVDPKTGNSLPRNQSGEICIRGDQIMKGYLNDPEATA
RTIDKEGWLYTGDIGYIDDDDELFIVDRLKELIKYKGFQVAPAELEALLL
NHPNISDAAVVPMKDEQAGEVPVAFVVRSNGSTITEDEVKDFISKQVIFY
KRIKRVFFVDAIPKSPSGKILRKDLRAKLA
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 chain5bsm Chain B Residue 600 [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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PDB5bsm Structural Basis for Specificity and Flexibility in a Plant 4-Coumarate:CoA Ligase.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		S189 S190 G191 T192 T193 K197 A309 A310 P311 Y333 G334 M335 T336 D420 I432 R435 K526
Binding residue
(residue number reindexed from 1)		S182 S183 G184 T185 T186 K190 A302 A303 P304 Y326 G327 M328 T329 D413 I425 R428 K519
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S189 S209 H237 T336 E337 K441 Q446 K526
Catalytic site (residue number reindexed from 1) S182 S202 H230 T329 E330 K434 Q439 K519
Enzyme Commision number 6.2.1.-
6.2.1.12: 4-coumarate--CoA ligase.
6.2.1.34: trans-feruloyl-CoA synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0016207 4-coumarate-CoA ligase activity
GO:0016405 CoA-ligase activity
GO:0016874 ligase activity
GO:0050563 trans-feruloyl-CoA synthase activity
GO:0106286 (E)-caffeate-CoA ligase activity
GO:0106290 trans-cinnamate-CoA ligase activity
Biological Process
GO:0009611 response to wounding
GO:0009698 phenylpropanoid metabolic process
GO:0009753 response to jasmonic acid

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5bsm, PDBe:5bsm, PDBj:5bsm
PDBsum5bsm
PubMed26412334
UniProtO24146|4CL2_TOBAC 4-coumarate--CoA ligase 2 (Gene Name=4CL2)

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