Structure of PDB 4pxh Chain C Binding Site BS02

Receptor Information

>4pxh Chain C (length=409) Species: 1001349 (Streptomyces sp. Acta 2897)

DISTINLTDPRTYEVNDLSEYWRQLRTTRPLYWHPPVGDAPGFWVVSRYA
DVMALYKDNKKLTSEKGNVLVTLLAGGDSAAGKMLAVTDGAMHRGLRNVL
LKSFSPQALKPIVDQIRVNTTRLVVDAARRGECDFAADVAEQIPLNTISD
LLGVPAADREFLLKLNKSALSSEDADQSATDAWLARNEILLYFSELVAER
RAKPTEDVISVLANSMVDGKPLTEEVIVLNCYSLILGGDETSRLSMIDSV
QTFTQYPDQWELLRDGKVTLESATEEVLRWATPAMHFGRRAVTDMELHGQ
VIAAGDVVTLWNNSANRDEEVFADPYAFDLNRSPNKHITFGYGPHFCLGA
YLGRAEVHALLDALRTYTTGFEITGEPQRIHSNFLTGLSRLPVRIQPNEA
AIAAYDSDN

Ligand information

• Ligand ID: KH4
• InChI: InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
• InChIKey: MLKHCPZWKVOVCY-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)O
  CACTVS 3.385: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1
  CACTVS 3.385: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1
  OpenEye OEToolkits 1.7.6: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)O
  ACDLabs 12.01: O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
• Formula: C15 H25 N4 O8 P S
• Name: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
• ZINC: ZINC000098209074
• PDB chain: 4pxh Chain D Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pxh The structure of a transient complex of a nonribosomal Peptide synthetase and a cytochrome p450 monooxygenase.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): D88 S89 L180 W193 Y242 L246 G247 F297
• Binding residue (residue number reindexed from 1): D78 S79 L170 W183 Y232 L236 G237 F287
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S181 G247 E250 T251 S252 C357 L358 G359 E366 L395
• Catalytic site (residue number reindexed from 1): S171 G237 E240 T241 S242 C347 L348 G349 E356 L385
• Enzyme Commision number: 1.14.14.1: unspecific monooxygenase.

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0008395 steroid hydroxylase activity
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding
• GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006707 cholesterol catabolic process

External links

• PDB: RCSB:4pxh, PDBe:4pxh, PDBj:4pxh
• PDBsum: 4pxh
• PubMed: 25044735
• UniProt: F2YRY7