Structure of PDB 1gz6 Chain B Binding Site BS01

Receptor Information
>1gz6 Chain B (length=278) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLRFDGRVVLVTGAGGGLGRAYALAFAERGALVVVNDLGGSSAADKVVE
EIRRRGGKAVANYDSVEAGEKLVKTALDTFGRIDVVVNNAGILRDRSFSR
ISDEDWDIIQRVHLRGSFQVTRAAWDHMKKQNYGRIIMTASASGIYGNFG
QANYSAAKLGLLGLANTLVIEGRKNNIHCNTIAPNEALKPEYVAPLVLWL
CHESCEENGGLFEVGAGWIGKLRWERTLGAIVRKRNQPMTPEAVRDNWVK
ICDFSNASKPKSIQESTGGIIEVLHKID
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 B Residue 1304 [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 L21 D40 L41 S75 V76 N99 A100 G101 H123 T149 S151 Y164 K168 P194
Binding residue
(residue number reindexed from 1)		G14 L19 D38 L39 S65 V66 N89 A90 G91 H113 T139 S141 Y154 K158 P184
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S151 Y164 K168
Catalytic site (residue number reindexed from 1) S141 Y154 K158
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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