Structure of PDB 4v1v Chain A Binding Site BS02

Receptor Information
>4v1v Chain A (length=747) Species: 118322 (Lyngbya aestuarii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPLLQIQPHFHVEVIEPKQVYLLGEQANHALTGQLYCQILPLLNGQYTLE
QIVEKLDGEVPPEYIDYVLERLAEKGYLTEAAPELSSEVAAFWSELGIAP
PVAAEALRQPVTLTPVGNISEVTVAALTTALRDIGISVQTTALNVVLTDD
YLQPELAKINKQALESQQTWLLVKPVGSVLWLGPVFVPGKTGCWDCLAHR
LRGNREVEASVLRQKQAQGCLPTARATLPSTLQTGLQFAATEIAKWIVKY
HVNATAPGTVFFPTLDGKIITLNHSILDLKSHILIKRSQCPTCGDPKILQ
HRGFEPLKLESRPKQGHRGTTPEQTVQKYQHLISPVTGVVTELVRITDPA
NPLVHTYRAGHSFATSLRGLRNTLKHKSSGKGKTDSQSKASGLCEAVERY
SGIFQGDEPRKRATLAELGDLAIHPEQCLCFSDGQYANRETLNEQATVAH
DWIPQRFDASQAIEWTPVWSLTEQTHKYLPTALCYYHYPLPPEHRFARGD
SNGNAAGNTLEEAILQGFMELVERDGVALWWYNRLRRPAVDLGSFNEPYF
VQLQQFYRENDRDLWVLDLTADLGIPAFAGVSNRKTGSSERLILGFGAHL
DPTIAILRAVTEVNQIGLELDKVPDENLKSDATDWLITEKLADHPYLLPD
TTQPLKTAQDYPKRWSDDIYTDVMTCVNIAQQAGLETLVIDQTRPDIGLN
VVKVTVPGMRHFWSRFGEGRLYDVPVKLGWLDEPLTEAQMNPTPMPF
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 chain4v1v Chain A Residue 777 [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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PDB4v1v Structural Analysis of Leader Peptide Binding Enables Leader-Free Cyanobactin Processing.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		R344 K409 Q415 S419 C422 E423 E426 A533 A534 N536 R636 E640
Binding residue
(residue number reindexed from 1)		R318 K381 Q387 S391 C394 E395 E398 A505 A506 N508 R608 E612
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4v1v, PDBe:4v1v, PDBj:4v1v
PDBsum4v1v
PubMed26098679
UniProtA0YXD2

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