Structure of PDB 1pn4 Chain B Binding Site BS01

Receptor Information
>1pn4 Chain B (length=272) Species: 5482 (Candida tropicalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVWRFDDRDVILYNIALGATTKQLKYVYENDSDFQVIPTFGHLITFNSGK
SQNSFAKLLRNFNPMLLLHGEHYLKVHSWPPPTEGEIKTTFEPIATTPKG
TNVVIVHGSKSVDNKSGELIYSNEATYFIRNCQADNKVYADRPAFATNQF
LAPKRAPDYQVDVPVSEDLAALYRLSGDRNPLQIDPNFAKGAKFPKPILH
GMCTYGLSAKALIDKFGMFNEIKARFTGIVFPGETLRVLAWKESDDTIVF
QTHVVDRGTIAINNAAIKLVGD
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 B Residue 2277 [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)		Q56 L71 L72 H73 G74 K103 Y131 F132 D182 N184 Q187 I202 G205 R229 F230 T231 G232 I233
Binding residue
(residue number reindexed from 1)		Q52 L67 L68 H69 G70 K99 Y127 F128 D178 N180 Q183 I198 G201 R225 F226 T227 G228 I229
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D182 Q187 I202 G205
Catalytic site (residue number reindexed from 1) D178 Q183 I198 G201
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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