Structure of PDB 4fnb Chain A Binding Site BS01

Receptor Information

>4fnb Chain A (length=232) Species: 1773 (Mycobacterium tuberculosis)

SMSDPVSYTRKDSIAVISMDDGKVNALGPAMQQALNAAIDNADRDDVGAL
VITGNGRVFSGGFDLKILTSGEVQPAIDMLRGGFELAYRLLSYPKPVVMA
CTGHAIAMGAFLLSCGDHRVAAHAYNIQANEVAIGMTIPYAALEIMKLRL
TRSAYQQATGLAKTFFGETALAAGFIDEIALPEVVVSRAEEAAREFAGLN
QHAHAATKLRSRADALTAIRAGIDGIAAEFGL

Ligand information

• Ligand ID: 3HC
• InChI: InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
• InChIKey: QHHKKMYHDBRONY-VKBDFPRVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CC(=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)O
  ACDLabs 10.04: O=C(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)CC(O)C
  OpenEye OEToolkits 1.5.0: CC(CC(=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)O
  CACTVS 3.341: C[C@H](O)CC(=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
  CACTVS 3.341: C[CH](O)CC(=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
• Formula: C25 H42 N7 O18 P3 S
• Name: 3-HYDROXYBUTANOYL-COENZYME A;
  3-HYDROXYBUTYRYL-COENZYME A
• ZINC: ZINC000008551316
• PDB chain: 4fnb Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fnb Crystal Structure and Mechanism of the Prokaryotic Enoyl CoA Isomerase
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): K22 V23 R56 G60 F62 D63 L64 L67 N129 E130 I133 P138
• Binding residue (residue number reindexed from 1): K23 V24 R57 G61 F63 D64 L65 L68 N130 E131 I134 P139
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): F62 M107 F110 N129 E130 I137
• Catalytic site (residue number reindexed from 1): F63 M108 F111 N130 E131 I138
• Enzyme Commision number: 4.2.1.17: enoyl-CoA hydratase.

Gene Ontology

Biological Process

• GO:0006635 fatty acid beta-oxidation

External links

• PDB: RCSB:4fnb, PDBe:4fnb, PDBj:4fnb
• PDBsum: 4fnb
• UniProt: I6Y8B5