Structure of PDB 1xet Chain D Binding Site BS02

Receptor Information
>1xet Chain D (length=384) Species: 3349 (Pinus sylvestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEGFRKLQRADGFASILAIGTANPPNAVDQSTYPDFYFRITGNEHNDKFK
RICERSAIKQRYMYLTEEILKKNPDVCAFVEVPSLDARQAMLAMEVPRLA
KEAAEKAIQEWGQSKSGITHLIFCSTTTPDLPGADFEVAKLLGLHPSVKR
VGVFQHGCFAGGTVLRMAKDLAENNRGARVLVICSETTAVTFRGPSETHL
DSLVGQALFGDGASALIVGADPIPQVEKACFEIVWTAQTVVPNSEGAIGG
KVREVGLTFQLKGAVPDLISANIENCMVEAFSQFKISDWNKLFWVVHPGG
RAILDRVEAKLNLDPTKLIPTRHVMSEYGNMSSACVHFILDQTRKASLQN
GCSTTGEGLEMGVLFGFGPGLTIETVVLKSVPIQ
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 chain1xet Chain D Residue 4001 [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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PDB1xet Crystal structure of stilbene synthase from Pinus sylvestris, complexed with methylmalonyl CoA
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K57 R60 I61 L209 D210 V213 I257 L270 G308 G309 R310 A311 I312
Binding residue
(residue number reindexed from 1)		K48 R51 I52 L200 D201 V204 I248 L261 G299 G300 R301 A302 I303
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C167 F218 H306 N339
Catalytic site (residue number reindexed from 1) C158 F209 H297 N330
Enzyme Commision number 2.3.1.146: pinosylvin synthase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0050198 pinosylvin synthase activity
Biological Process
GO:0009058 biosynthetic process
GO:0030639 polyketide biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xet, PDBe:1xet, PDBj:1xet
PDBsum1xet
PubMed
UniProtQ02323|DPSS_PINSY Pinosylvin synthase

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