Structure of PDB 5d6a Chain A Binding Site BS01

Receptor Information
>5d6a Chain A (length=548) Species: 196600 (Vibrio vulnificus YJ016) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMDQLIAKLKKLEKQNYRAYQQIKGQYNFTDFDLFIDHIQSDPYASAS
RFRAFRAWSLTGLSWLKEESAAFQLGARDFIARSFAEFAKQENAIAISLH
GQTVLDSTSVLFTEEGIELRFRVNLPAEGRDILAKKAINIITFHLPKFIR
RSTIERELDKEALLTHCQVVEDQEALREQLEVNGLVSFVANGSILPRVAG
NCDLPMKDAVEFTAPESLQVTLHAPNRGYVTGLGIPKGITLIVGGGFHGK
STLLNAIERSIYNHIPGDGREYIVTDGSAMKIRAEEGRCVHHLNLSNYIN
HLPMGKDTADFTTQDASGSTSQAAWLQESVEAGASTLLIDEDTSATNFMI
RDERMQALVAKGDEPITPLVDRIGQLRDELEISTIIVMGGSGDYLDVADN
VIQMHDYQALDVTEKAKEVIQLHPTEAPLVTFPPRALHCSALMNILTDGK
FRVSAKGKDSLRFGKEFTDLSALEQLESSDEVNAIGWVWYQLAQHAGWNS
NPAKQISELLGDAWFQNMPQHGDLAKPRPIDVMAALNRMRKSQFRNNH
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 chain5d6a Chain A Residue 602 [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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PDB5d6a 2.7 Angstrom Crystal Structure of ABC transporter ATPase from Vibrio vulnificus in Complex with Adenylyl-imidodiphosphate (AMP-PNP)
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P193 M203 A206 V207 F244 G246 K247 S248 T249 D339 Y404
Binding residue
(residue number reindexed from 1)		P196 M206 A209 V210 F247 G249 K250 S251 T252 D342 Y407
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links