Structure of PDB 4jvt Chain A Binding Site BS01

Receptor Information

>4jvt Chain A (length=257) Species: 269800 (Thermobifida fusca YX)

QTKAPTAEELAAAGLTLTIDGEVARITLSRPHRRNAMTGRMWTELARIGH
TLPQAVRIVVITGEGPTFSSGIDLDMFQAGKVDGEPTPSTAALDQVIASY
QEGFLWLRRADIVSIAAVRGHAIGAGFQLALSCDIRILSDTAQLCMKEPA
LGLVPDLTGTQPLVELVGVNRAIELCLTARTIDAAEAAQLRLAERVVADA
ELDAAVDALVAQLLAVPAAAARATKELLLQAGRNDLATQARVERTAQLAR
LAELAKA

Ligand information

• Ligand ID: ACO
• InChI: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
• InChIKey: ZSLZBFCDCINBPY-ZSJPKINUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: 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
  CACTVS 3.341: 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
  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)C
  CACTVS 3.341: 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
  OpenEye OEToolkits 1.5.0: 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
• Formula: C23 H38 N7 O17 P3 S
• Name: ACETYL COENZYME *A
• ChEMBL: CHEMBL1230809
• ZINC: ZINC000008551095
• PDB chain: 4jvt Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jvt Crystal structure of Tfu_1878, a putative enoyl-CoA hydratase fromThermobifida fusca YX in complex with CoA
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): H34 R35 R36 A38 S72 G73 I74 I134 G135
• Binding residue (residue number reindexed from 1): H32 R33 R34 A36 S70 G71 I72 I123 G124
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): I74 F79 I108 Q112 A136 Q139 K158 E159 D167 R252
• Catalytic site (residue number reindexed from 1): I72 F77 I97 Q101 A125 Q128 K147 E148 D156 R241
• Enzyme Commision number: 4.2.1.17: enoyl-CoA hydratase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004300 enoyl-CoA hydratase activity
• GO:0016829 lyase activity
• GO:0016853 isomerase activity

Biological Process

• GO:0006631 fatty acid metabolic process

External links

• PDB: RCSB:4jvt, PDBe:4jvt, PDBj:4jvt
• PDBsum: 4jvt
• UniProt: Q47NQ8