Structure of PDB 1pn4 Chain D Binding Site BS01

Receptor Information
>1pn4 Chain D (length=273) Species: 5482 (Candida tropicalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPVWRFDDRDVILYNIALGATTKQLKYVYENDSDFQVIPTFGHLITFNSG
KSQNSFAKLLRNFNPMLLLHGEHYLKVHSWPPPTEGEIKTTFEPIATTPK
GTNVVIVHGSKSVDNKSGELIYSNEATYFIRNCQADNKVYADRPAFATNQ
FLAPKRAPDYQVDVPVSEDLAALYRLSGDRNPLQIDPNFAKGAKFPKPIL
HGMCTYGLSAKALIDKFGMFNEIKARFTGIVFPGETLRVLAWKESDDTIV
FQTHVVDRGTIAINNAAIKLVGD
Ligand information
Ligand IDHDC
InChIInChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
InChIKeyHIVSMYZAMUNFKZ-PDQACDDGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)CCCCCCC
CACTVS 3.341CCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
CACTVS 3.341CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC31 H54 N7 O18 P3 S
Name3R-HYDROXYDECANOYL-COENZYME A;
3R-HYDROXYDECANOYL-COA
ChEMBL
DrugBankDB03192
ZINCZINC000096095216
PDB chain1pn4 Chain D Residue 3277 [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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PDB1pn4 A Two-domain Structure of One Subunit Explains Unique Features of Eukaryotic Hydratase 2.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L72 H73 G74 K103 V108 F132 D182 N184 Q187 G205 R229 F230 T231 G232 I233
Binding residue
(residue number reindexed from 1)		L69 H70 G71 K100 V105 F129 D179 N181 Q184 G202 R226 F227 T228 G229 I230
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D182 Q187 I202 G205
Catalytic site (residue number reindexed from 1) D179 Q184 I199 G202
Enzyme Commision number 1.1.1.n12: (3R)-hydroxyacyl-CoA dehydrogenase.
4.2.1.119: enoyl-CoA hydratase 2.
External links
PDB RCSB:1pn4, PDBe:1pn4, PDBj:1pn4
PDBsum1pn4
PubMed15051722
UniProtP22414|FOX2_CANTR Peroxisomal hydratase-dehydrogenase-epimerase

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