Structure of PDB 2q78 Chain A Binding Site BS02

Receptor Information

>2q78 Chain A (length=135) Species: 243274 (Thermotoga maritima MSB8)

HHHHHMMDFDFLEGKRLTEDVALDETMVWNEDIEMLDLHLVATSALIGVV
HRVSYELLSRYLPNDYTAVVVETLARHVKAVPTGTRVAVGVRVVGVVGNR
VKFRGIVMSGDEKILEAEFVRAIVPREKLRRLALE

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:
  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 B Residue 200

Receptor-Ligand Complex Structure

Structure summary

• 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 E26 A37 T38 S39 H72 A75
• Binding residue (residue number reindexed from 1): W29 E31 A42 T43 S44 H77 A80
• Annotation score: 4

External links

• PDB: RCSB:2q78, PDBe:2q78, PDBj:2q78
• PDBsum: 2q78
• UniProt: Q9WZ50