Structure of PDB 4iit Chain A Binding Site BS01

Receptor Information

>4iit Chain A (length=302) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578)

STEEQRFDQRIAQETAIEPQDWMPDAYRKTLIRQIGQHAHSEIVGMLPEG
NWITRAPTLRRKAILLAKVQDEAGHGLYLYSAAETLGCAREDLYQKMLDG
QMKYSSIFNYPTLSWADIGVIGWLVDGAAIVNQVALCRTSYGPYARAMVK
ICKEESFHQRQGFEACMALAQGNEAQRQMLQDAINRFWWPALMMFGPNDD
NSPNSARSMAWKIKLHSNDELRQRFVDNTVPQVEILGMTVPDPDLQFDEA
SGHYRFGEIDWQEFNEVISGRGICNHERLAAKRKAWEEGEWVREAALAHA
QK

Ligand information

• Ligand ID: FAQ
• InChI: InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
• InChIKey: ZIGIFDRJFZYEEQ-CECATXLMSA-N
• SMILES:
  CACTVS 3.370: 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)Cc4ccccc4
  CACTVS 3.370: 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)Cc4ccccc4
  OpenEye OEToolkits 1.7.0: 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)Cc4ccccc4)O
  OpenEye OEToolkits 1.7.0: 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)Cc4ccccc4)O
  ACDLabs 12.01: 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)Cc4ccccc4
• Formula: C29 H42 N7 O17 P3 S
• Name: Phenylacetyl coenzyme A
• PDB chain: 4iit Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4iit Family of phenylacetyl-CoA monooxygenases differs in subunit organization from other monooxygenases.
• Resolution: 4.3 Å
• Binding residue (original residue number in PDB): R33 K103 S105 S106 M193 M194 G196 P197 S202 P203 N204 K214 F264 I268
• Binding residue (residue number reindexed from 1): R33 K103 S105 S106 M193 M194 G196 P197 S202 P203 N204 K214 F264 I268
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.14.13.-

Gene Ontology

Molecular Function

• GO:0097266 phenylacetyl-CoA 1,2-epoxidase activity

Biological Process

• GO:0010124 phenylacetate catabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4iit, PDBe:4iit, PDBj:4iit
• PDBsum: 4iit
• PubMed: 24055609
• UniProt: A6T8I0