Structure of PDB 6nki Chain A Binding Site BS01

Receptor Information
>6nki Chain A (length=356) Species: 70095 (Penicillium fellutanum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QINDLPVCQSSRRTIHSRPSGKRLFLTGATGFLGTHILHQLLVDNDVSIV
YVLARAPCPRKGLARIIQAARLARWWRNDYRRLIQVWPGDLSQPHLGLAD
EHWETLAVDAIIHCGAVIDYDTLEAANVRSTFDILQCLNRSPTPIALTYI
SALIPGPIELTDGYTQTKFASEQLIGAFSARHKAHSLTIVRPGFMIGPVS
NAVANGDDLLWRVVTTAMTTCSYNSDESDNWLFVAAVDWVASLIIHETLH
ARKAVSIGDGLNMSDFWKAIMLGLGRDLIPSSSQRWMDTVEQQVNEVGTS
HPLWPLMGFLRASGGCLGVAPTDPLPVPIYQPPSLTNMIRQAVVRNAEYL
ASLEDL
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain6nki Chain A Residue 2501 [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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PDB6nki Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G2043 T2045 G2046 R2070 R2080 D2105 L2106 A2143 V2144 I2145 M2249 N2259 D2262
Binding residue
(residue number reindexed from 1)		G28 T30 G31 R55 R65 D90 L91 A116 V117 I118 M195 N205 D208
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
6.3.1.-
External links
PDB RCSB:6nki, PDBe:6nki, PDBj:6nki
PDBsum6nki
PubMed31548667
UniProtL0E2U2|PHQB_PENFE Nonribisomal peptide synthase phqB (Gene Name=phqB)

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