Structure of PDB 1h2b Chain B Binding Site BS02

Receptor Information

>1h2b Chain B (length=344) Species: 56636 (Aeropyrum pernix)

LKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMW
HELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLAC
RAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAP
LADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVI
ALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQ
ATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVEL
HELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP

Ligand information

• Ligand ID: NAJ
• 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:
  OpenEye OEToolkits 1.7.5: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C(=O)N
  OpenEye OEToolkits 1.7.5: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C(=O)N
  CACTVS 3.385: 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)[nH+]cnc45)[C@@H](O)[C@H]2O
  CACTVS 3.385: 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)[nH+]cnc45)[CH](O)[CH]2O
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 1h2b Chain B Residue 1361

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1h2b The structure of an alcohol dehydrogenase from the hyperthermophilic archaeon Aeropyrum pernix.
• Resolution: 1.62 Å
• Binding residue (original residue number in PDB): C54 H55 T56 H59 T172 V195 G196 G197 L198 D218 V219 K223 F261 V262 T267 Y270 V284 G285 Y286 L308 V309 R354
• Binding residue (residue number reindexed from 1): C39 H40 T41 H44 T157 V180 G181 G182 L183 D203 V204 K208 F246 V247 T252 Y255 V269 G270 Y271 L293 V294 R339
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): C54 H55 T56 H59 H79 E80 D109 C112 C115 C123 E127 D168 T172 R354
• Catalytic site (residue number reindexed from 1): C39 H40 T41 H44 H64 E65 D94 C97 C100 C108 E112 D153 T157 R339
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004022 alcohol dehydrogenase (NAD+) activity
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1h2b, PDBe:1h2b, PDBj:1h2b
• PDBsum: 1h2b
• PubMed: 12927540
• UniProt: Q9Y9P9