Structure of PDB 1gz6 Chain D Binding Site BS01

Receptor Information
>1gz6 Chain D (length=301) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLRFDGRVVLVTGAGGGLGRAYALAFAERGALVVVNDLGGDFKGVGKGS
SAADKVVEEIRRRGGKAVANYDSVEAGEKLVKTALDTFGRIDVVVNNAGI
LRDRSFSRISDEDWDIIQRVHLRGSFQVTRAAWDHMKKQNYGRIIMTASA
SGIYGNFGQANYSAAKLGLLGLANTLVIEGRKNNIHCNTIAPNAGSRMTE
TVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERT
LGAIVRKRNQPMTPEAVRDNWVKICDFSNASKPKSIQESTGGIIEVLHKI
D
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)O)N
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain1gz6 Chain D Residue 1305 [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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PDB1gz6 Binary Structure of the Two-Domain (3R)-Hydroxyacyl-Coa Dehydrogenase from Rat Peroxisomal Multifunctional Enzyme Type 2 at 2.38 A Resolution
Resolution2.38 Å
Binding residue
(original residue number in PDB)		G16 G20 L21 D40 L41 S75 V76 N99 A100 G101 I102 H123 T149 S151 Y164 K168 P194 A196 S198 R199 M200
Binding residue
(residue number reindexed from 1)		G14 G18 L19 D38 L39 S73 V74 N97 A98 G99 I100 H121 T147 S149 Y162 K166 P192 A194 S196 R197 M198
Annotation score4
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.
External links
PDB RCSB:1gz6, PDBe:1gz6, PDBj:1gz6
PDBsum1gz6
PubMed12517343
UniProtP97852|DHB4_RAT Peroxisomal multifunctional enzyme type 2 (Gene Name=Hsd17b4)

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