Structure of PDB 1zbq Chain B Binding Site BS01

Receptor Information

>1zbq Chain B (length=302) Species: 9606 (Homo sapiens)

SPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGS
LAADKVVEEIRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGI
LRDRSFARISDEDWDIIHRVHLRGSFQVTRAAWEHMKKQKYGRIIMTSSA
SGIYGNFGQANYSAAKLGLLGLANSLAIEGRKSNIHCNTIAPNAGSRMTQ
TVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERT
LGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSKI
DS

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: 1zbq Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1zbq Crystal Structure Of Human 17-Beta-Hydroxysteroid Dehydrogenase Type 4 In Complex With NAD
• Resolution: 2.19 Å
• Binding residue (original residue number in PDB): G16 G20 L21 D40 L41 S75 N99 A100 G101 I102 T149 S151 Y164 K168 P194 A196 S198 R199 M200 T201
• Binding residue (residue number reindexed from 1): G14 G18 L19 D38 L39 S73 N97 A98 G99 I100 T147 S149 Y162 K166 P192 A194 S196 R197 M198 T199
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S151 Y164 K168
• Catalytic site (residue number reindexed from 1): S149 Y162 K166
• Enzyme Commision number: 1.1.1.n12: (3R)-hydroxyacyl-CoA dehydrogenase.
  4.2.1.107: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA hydratase.
  4.2.1.119: enoyl-CoA hydratase 2.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:1zbq, PDBe:1zbq, PDBj:1zbq
• PDBsum: 1zbq
• UniProt: P51659|DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (Gene Name=HSD17B4)