Structure of PDB 4fnd Chain A Binding Site BS01

Receptor Information

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

SMSDPVSYTRKDSIAVISMDDGKVNALGPAMQQALNAAIDNADRDDVGAL
VITGNGRVFSGGFDLKILTSGEVQPAIDMLRGGFELAYRLLSYPKPVVMA
CTGHAIAMGAFLLSCGDHRVAAHAYNIQANEVAIGMTIPYAALEIMKLRL
TRSAYQQATGLAKTFFGETALAAGFIDEIALPEVVVSRAEEAAREFAGLN
QHAHAATKLRSRADALTAIRAGIDGIAAEFGL

Ligand information

• Ligand ID: 3H9
• InChI: InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1
• InChIKey: VAAHKRMGOFIORX-IKTBLOROSA-J
• SMILES:
  CACTVS 3.370: CCC[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
  CACTVS 3.370: CCC[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
  OpenEye OEToolkits 1.7.2: CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O)O
  OpenEye OEToolkits 1.7.2: CCCC(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
• Formula: C27 H42 N7 O18 P3 S
• Name: (S)-3-Hydroxyhexanoyl-CoA
• PDB chain: 4fnd Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fnd Crystal structure and mechanism of the prokaryotic enoyl CoA isomerase
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): K22 V23 G60 F62 D63 L64 L67 N129 E130 I133 M135 P138
• Binding residue (residue number reindexed from 1): K23 V24 G61 F63 D64 L65 L68 N130 E131 I134 M136 P139
• Annotation score: 4

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:4fnd, PDBe:4fnd, PDBj:4fnd
• PDBsum: 4fnd
• UniProt: I6Y8B5