Structure of PDB 2q78 Chain B Binding Site BS01
Receptor Information
>2q78 Chain B (length=131) Species:
243274
(Thermotoga maritima MSB8) [
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HMMDFDFLEGKRLTEDVALDETMVWNEDIEMLDLHLVATSALIGVVHRVS
YELLSRYLPNDYTAVVVETLARHVKAVPTGTRVAVGVRVVGVVGNRVKFR
GIVMSGDEKILEAEFVRAIVPREKLRRLALE
Ligand information
Ligand ID
MLC
InChI
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
InChIKey
LTYOQGRJFJAKNA-DVVLENMVSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
OpenEye OEToolkits 1.5.0
CC(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)NCCSC(=O)CC(=O)O)O
CACTVS 3.341
CC(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)NCCSC(=O)CC(O)=O
ACDLabs 10.04
O=C(O)CC(=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
CACTVS 3.341
CC(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)NCCSC(=O)CC(O)=O
Formula
C24 H38 N7 O19 P3 S
Name
MALONYL-COENZYME A
ChEMBL
CHEMBL1234355
DrugBank
DB04524
ZINC
ZINC000008551112
PDB chain
2q78 Chain A Residue 200 [
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Receptor-Ligand Complex Structure
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PDB
2q78
Crystal structure of Uncharacterized protein TM0581 (TM0581) from Thermotoga maritima at 2.20 A resolution
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
W24 A37 T38 S39 H72 V73 A75
Binding residue
(residue number reindexed from 1)
W25 A38 T39 S40 H73 V74 A76
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:2q78
,
PDBe:2q78
,
PDBj:2q78
PDBsum
2q78
PubMed
UniProt
Q9WZ50
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