Structure of PDB 5jqu Chain E Binding Site BS01

Receptor Information

>5jqu Chain E (length=451) Species: 1348623 (Priestia megaterium NBRC 15308 = ATCC 14581)

IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASSDDLLTHMLNGKDPETGEPLDDENI
RYQIITFLIAFHETVSGWLSFALYFLVKNPHVLQKAAEEAARVLVDPVPS
YKQVKQLKYVGMVLNEAIRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELM
VLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQ
MSLHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIP
L

Ligand information

• Ligand ID: FDE
• InChI: InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;
• InChIKey: QQYZTXBVPVYDJC-RWRCOHKGSA-L
• SMILES:
  CACTVS 3.385: CC1=CC2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4cc3C)C(=C6CCC(O)=O)C)C
  OpenEye OEToolkits 2.0.7: Cc1cc2n3c1C=C4C=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C
  CACTVS 3.385: CC1=CC2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4cc3C)C(=C6CCC(O)=O)C)C
• Formula: C30 H28 Fe N4 O4
• Name: FE(III) DEUTEROPORPHYRIN IX
• PDB chain: 5jqu Chain E Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jqu An Evolved Orthogonal Enzyme/Cofactor Pair.
• Resolution: 2.162 Å
• Binding residue (original residue number in PDB): K69 L86 F87 W96 F265 T268 F331 P392 F393 G394 R398 C400 S406
• Binding residue (residue number reindexed from 1): K68 L85 F86 W95 F261 T264 F327 P388 F389 G390 R394 C396 S402
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T268 F393 C400
• Catalytic site (residue number reindexed from 1): T264 F389 C396
• Enzyme Commision number: 1.14.14.1: unspecific monooxygenase.
  1.6.2.4: NADPH--hemoprotein reductase.

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding

External links

• PDB: RCSB:5jqu, PDBe:5jqu, PDBj:5jqu
• PDBsum: 5jqu
• PubMed: 27575374
• UniProt: P14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)