Structure of PDB 4fn4 Chain D Binding Site BS01

Receptor Information

>4fn4 Chain D (length=254) Species: 330779 (Sulfolobus acidocaldarius DSM 639)

SYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQE
LRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTP
VAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRG
GFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSK
PSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGG
LTVL

Ligand information

• Ligand ID: NAD
• InChI: InChI=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
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=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 1.5.0: c1cc(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 3.341: NC(=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 1.5.0: c1cc(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
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 4fn4 Chain D Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fn4 Biochemical and structural characterization of recombinant short-chain NAD(H)-dependent dehydrogenase/reductase from Sulfolobus acidocaldarius highly enantioselective on diaryl diketone benzil.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): G15 S18 G19 I20 E39 L40 R44 A64 D65 V66 N92 A93 G94 T143 S145 Y158 K162 P188 V191 T193 N194 I195
• Binding residue (residue number reindexed from 1): G14 S17 G18 I19 E38 L39 R43 A63 D64 V65 N91 A92 G93 T142 S144 Y157 K161 P187 V190 T192 N193 I194
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G19 S145 Y158 K162 S203
• Catalytic site (residue number reindexed from 1): G18 S144 Y157 K161 S202
• Enzyme Commision number: 1.-.-.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4fn4, PDBe:4fn4, PDBj:4fn4
• PDBsum: 4fn4
• PubMed: 22805786
• UniProt: Q4J9F2