Structure of PDB 1on3 Chain F Binding Site BS02

Receptor Information
>1on3 Chain F (length=517) Species: 1744 (Propionibacterium freudenreichii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLASTMEGRVEQLAEQRQVIEAGGGERRVEKQHSQGKQTARERLNNLLDP
HSFDEVGAFRKHRTTLFGMDKAVVPADGVVTGRGTILGRPVHAASQDFTV
MGGSAGETQSTKVVETMEQALLTGTPFLFFYDSGGARIQEGIDSLSGYGK
MFFANVKLSGVVPQIAIIAGPCAGGASYSPALTDFIIMTKKAHMFITGPQ
VIKSVTGEDVTADELGGAEAHMAISGNIHFVAEDDDAAELIAKKLLSFLP
QNNTEEASFVNPNNDVSPNTELRDIVPIDGKKGYDVRDVIAKIVDWGDYL
EVKAGYATNLVTAFARVNGRSVGIVANQPSVMSGCLDINASDKAAEFVNF
CDSFNIPLVQLVDVPGFLPGVQQEYGGIIRHGAKMLYAYSEATVPKITVV
LRKAYGGSYLAMCNRDLGADAVYAWPSAEIAVMGAEGAANVIFRKEIKAA
DDPDAMRAEKIEEYQNAFNTPYVAAARGQVDDVIDPADTRRKIASALEMY
ATKRQTRPAKKHGNFPC
Ligand information
Ligand IDMCA
InChIInChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1
InChIKeyMZFOKIKEPGUZEN-AGCMQPJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](C(O)=O)C(=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
ACDLabs 10.04O=C(O)C(C(=O)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)C
CACTVS 3.341C[C@H](C(O)=O)C(=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
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)C(=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
OpenEye OEToolkits 1.5.0CC(C(=O)O)C(=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
FormulaC25 H40 N7 O19 P3 S
NameMETHYLMALONYL-COENZYME A
ChEMBL
DrugBankDB04045
ZINCZINC000008551337
PDB chain1on3 Chain F Residue 4006 [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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PDB1on3 Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R35 F105 G109 S111 G141 A143 I145 G181 G182
Binding residue
(residue number reindexed from 1)		R28 F98 G102 S104 G134 A136 I138 G174 G175
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A143 G181 G182 F374 G414 S415
Catalytic site (residue number reindexed from 1) A136 G174 G175 F367 G407 S408
Enzyme Commision number 2.1.3.1: methylmalonyl-CoA carboxytransferase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0004658 propionyl-CoA carboxylase activity
GO:0016740 transferase activity
GO:0016874 ligase activity
GO:0047154 methylmalonyl-CoA carboxytransferase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0009317 acetyl-CoA carboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1on3, PDBe:1on3, PDBj:1on3
PDBsum1on3
PubMed12743028
UniProtQ8GBW6|12S_PROFR Methylmalonyl-CoA carboxyltransferase 12S subunit

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