Structure of PDB 1v25 Chain B Binding Site BS02

Receptor Information
>1v25 Chain B (length=507) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFPSTMMDEELNLWDFLERAAALFGRKEVVSRLHTGEVHRTTYAEVYQRA
RRLMGGLRALGVGVGDRVATLGFNHFRHLEAYFAVPGMGAVLHTANPRLS
PKEIAYILNHAEDKVLLFDPNLLPLVEAIRGELKTVQHFVVMDEKAPEGY
LAYEEALGEEADPVRVPERAACGMAYTTGTTGLPKGVVYSHRALVLHSLA
ASLVDGTALSEKDVVLPVVPMFHVNAWCLPYAATLVGAKQVLPGPRLDPA
SLVELFDGEGVTFTAGVPTVWLALADYLESTGHRLKTLRRLVVGGSAAPR
SLIARFERMGVEVRQGYGLTETSPVVVQNFVKSHLESLSEEEKLTLKAKT
GLPIPLVRLRVADEEGRPVPKDGKALGEVQLKGPWITGGYYGNEEATRSA
LTPDGFFRTGDIAVWDEEGYVEIKDRLKDLIKSGGEWISSVDLENALMGH
AAVVAIPHPKWQERPLAVNEHLLKAGFAKWQLPDAYVFGKFLKRALREQY
KNYYGGA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1v25 Chain B Residue 1666 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1v25 Structural Basis of the Substrate-specific Two-step Catalysis of Long Chain Fatty Acyl-CoA Synthetase Dimer
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H230 V231 G302 S303 A304 Y324 G325 L326 T327 D418 K439 W444
Binding residue
(residue number reindexed from 1)		H223 V224 G295 S296 A297 Y317 G318 L319 T320 D411 K432 W437
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T184 H204 H230 T327 E328 K439 W444 K524
Catalytic site (residue number reindexed from 1) T177 H197 H223 T320 E321 K432 W437 K490
Enzyme Commision number 6.2.1.3: long-chain-fatty-acid--CoA ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004467 long-chain fatty acid-CoA ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0006631 fatty acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1v25, PDBe:1v25, PDBj:1v25
PDBsum1v25
PubMed15145952
UniProtQ5SKN9|LCFCS_THET8 Long-chain-fatty-acid--CoA ligase (Gene Name=TTHA0604)

[Back to BioLiP]