Structure of PDB 6s6g Chain A Binding Site BS01

Receptor Information
>6s6g Chain A (length=469) Species: 1079 (Blastochloris viridis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWPVYHRIDGPIVMIGFGSIGRGTLPLIERHFAFDRSKLVVIDPSDEARK
LAEARGVRFIQQAVTRDNYRELLVPLLTAGPGQGFCVNLSVDTSSLDIME
LARENGALYIDTVVQPWLGFLKPEARSNYALRETVLAARRNKPGGTTAVS
CCGANPGMVSWFVKQALVNLAADLGVTGEEPTTREEWARLAMDLGVKGIH
IAERDTQRASFPKPFDVFVNTWSVEGFVSEGLQPAELGWGTFERWMPDNA
RGHDSGCGAGIYLLQPGANTRVRSWTPTAMAQYGFLVTHNESISIADFLT
VRDAAGQAVYRPTCHYAYHPCNDAVLSLHEMFGSGKRQSDWRILDETEIV
DGIDELGVLLYGHGKNAYWYGSQLSIEETRRIAPDQNATGLQVSSAVLAG
MVWALENPNAGIVEADDLDFRRCLEVQTPYLGPVVGVYTDWTPLAGRPGL
FPEDIDTSDPWQFRNVLVR
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6s6g Chain A Residue 501 [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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PDB6s6g Structural and catalytic characterization of Blastochloris viridis and Pseudomonas aeruginosa homospermidine synthases supports the essential role of cation-pi interaction.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G20 S21 I22 D45 P46 A65 V66 V93 T95 T114 V115 G160 A161 N162 P163 W229 S230 V400
Binding residue
(residue number reindexed from 1)		G18 S19 I20 D43 P44 A63 V64 V91 T93 T112 V113 G153 A154 N155 P156 W222 S223 V393
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.44: homospermidine synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0047296 homospermidine synthase activity
GO:0050514 homospermidine synthase (spermidine-specific) activity

View graph for
Molecular Function
External links
PDB RCSB:6s6g, PDBe:6s6g, PDBj:6s6g
PDBsum6s6g
PubMed34605434
UniProtO32323|HSS_BLAVI Homospermidine synthase (Gene Name=hss)

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