Structure of PDB 4o0l Chain B Binding Site BS01

Receptor Information

>4o0l Chain B (length=266) Species: 5537 (Rhodotorula mucilaginosa)

GPFPKATPQLPNSVFDMFSMKGKVTAITGGGGGIGFAAAEAIAEAGGDVA
LLYRSAPNMEERSAELAKRFGVKVKSYQCEVTEHESVKQAIEAVEKDFGR
LDCYIANAGGGVPGSINPDYPLEAWHKTQSVNLHSTFYAARECARIFKAQ
GSGSFIATTSISARIVNVPYDQPAYNSSKAAVVHFCRSLARDWRNFARVN
TISPGFFDTPMGPSDKAVEDVLYQKSVLGRAGDVKELKAAYLYLASNAST
YTTGADLLIDGGYCLT

Ligand information

• Ligand ID: NDP
• InChI: InChI=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
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: NC(=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 3.341: NC(=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 1.5.0: c1nc(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
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 4o0l Chain B Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4o0l Structural basis of stereospecific reduction by quinuclidinone reductase
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G35 G38 G39 I40 R60 S61 A62 E86 V87 N113 A114 G115 V137 T164 S166 Y181 K185 P210 F212 F213 T215 M217
• Binding residue (residue number reindexed from 1): G29 G32 G33 I34 R54 S55 A56 E80 V81 N107 A108 G109 V131 T158 S160 Y175 K179 P204 F206 F207 T209 M211
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G39 S166 S168 Y181 K185
• Catalytic site (residue number reindexed from 1): G33 S160 S162 Y175 K179

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor

External links

• PDB: RCSB:4o0l, PDBe:4o0l, PDBj:4o0l
• PDBsum: 4o0l
• PubMed: 24507746
• UniProt: B9ZZZ6