Structure of PDB 6ktq Chain A Binding Site BS03

Receptor Information
>6ktq Chain A (length=399) Species: 330779 (Sulfolobus acidocaldarius DSM 639) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHHHHHHHHGGLVPRGSLHMKVGILDSTLREGEQTPGVVFTTDQRVEIAK
ALSDIGVQMIEAGHPAVSPDIYEGIRRIIKLKREGVIKSEIVAHSRAVKR
DIEVGAEIEADRIAIFYGISDTHLKAKHHTTRDEALRSIAETVSYAKSHG
VKVRFTAEDATRADYQYLLEVIKTVRDAGADRVSIADTVGVLYPSRTREL
FKDLTSRFPDIEFDIHAHNDLGMAVANVLAAAEGGATIIHTTLNGLGERV
GIAPLQVVAAALKYHFGIEVVDLKKLSEVASLVEKYSGIALPPNFPITGD
YAFVHKAGVHVAGVLNDPKTYEFLPPETFGRSRDYVIDKYTGKHAVKDRF
DRLGVKLTDSEIDQVLAKIKSNPNVRFYRDVDLLELAESVTGRLEHHHH
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6ktq Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ktq Involvement of subdomain II in the recognition of acetyl-CoA revealed by the crystal structure of homocitrate synthase from Sulfolobus acidocaldarius.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		V56 R85 A86 F105 H117 E147
Binding residue
(residue number reindexed from 1)		V67 R96 A97 F116 H128 E158
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.3.14: homocitrate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004410 homocitrate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0019752 carboxylic acid metabolic process
GO:0019878 lysine biosynthetic process via aminoadipic acid

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ktq, PDBe:6ktq, PDBj:6ktq
PDBsum6ktq
PubMed32897601
UniProtQ4J989|HOSA_SULAC Homocitrate synthase (Gene Name=Saci_1304)

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