Structure of PDB 6s65 Chain B Binding Site BS01

Receptor Information
>6s65 Chain B (length=465) Species: 1079 (Blastochloris viridis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDWPVYHRIDGPIVMIGFGSIGRGTLPLIERHFAFDRSKLVVIDPSDEAR
KLAEARGVRFIQQAVTRDNYRELLVPLLTAGPGQGFCVNLSVDTSSLDIM
ELARENGALYIDTVVEPWLEARSFYALRETVLAARRNKPGGTTAVSCCGA
NPGMVSWFVKQALVNLAADLGVTGEEPTTREEWARLAMDLGVKGIHIAER
DTQRASFPKPFDVFVNTWSVEGFVSEGLQPAELGWGTFERWMPDNARGHD
SGCGAGIYLLQPGANTRVRSWTPTAMAQYGFLVTHNESISIADFLTVRDA
AGQAVYRPTCHYAYHPCNDAVLSLHEMFGSGKRQSDWRILDETEIVDGID
ELGVLLYGHGKNAYWYGSQLSIEETRRIAPDQNATGLQVSSAVLAGMVWA
LENPNAGIVEADDLDFRRCLEVQTPYLGPVVGVYTDWTPLAGRPGLFPED
IDTSDPWQFRNVLVR
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 chain6s65 Chain B 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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PDB6s65 Crystal Structure of the Homospermidine Synthase (HSS) variant N135F from Blastochloris viridis in Complex with NAD
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G20 S21 I22 D45 P46 V66 S92 V93 T95 T114 G160 A161 N162 P163 W229 S230 V400
Binding residue
(residue number reindexed from 1)		G19 S20 I21 D44 P45 V65 S91 V92 T94 T113 G149 A150 N151 P152 W218 S219 V389
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:6s65, PDBe:6s65, PDBj:6s65
PDBsum6s65
PubMed
UniProtO32323|HSS_BLAVI Homospermidine synthase (Gene Name=hss)

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