Structure of PDB 5zis Chain B Binding Site BS01

Receptor Information

>5zis Chain B (length=449) Species: 1348623 (Priestia megaterium NBRC 15308 = ATCC 14581)

PQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQ
RLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLP
SFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGL
CGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQF
QEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIR
YQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSY
KQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMV
LIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQF
ALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIP

Ligand information

• Ligand ID: MNH
• InChI: InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+6/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
• InChIKey: UIBYYPDLEONCGQ-RGGAHWMASA-L
• SMILES:
  OpenEye OEToolkits 1.7.2: Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
  CACTVS 3.370: CC1=C(CCC(O)=O)C2=CC3=[N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
  ACDLabs 12.01: O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
  CACTVS 3.370: CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Mn++]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
  OpenEye OEToolkits 1.7.2: Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
• Formula: C34 H32 Mn N4 O4
• Name: MANGANESE PROTOPORPHYRIN IX
• PDB chain: 5zis Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5zis Reconstitution of full-length P450BM3 with an artificial metal complex by utilising the transpeptidase Sortase A.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): K69 L86 F87 W96 F261 A264 G265 T268 T327 A328 F331 F393 R398 C400 I401 A406
• Binding residue (residue number reindexed from 1): K64 L81 F82 W91 F256 A259 G260 T263 T322 A323 F326 F388 R393 C395 I396 A401
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): T268 F393 C400
• Catalytic site (residue number reindexed from 1): T263 F388 C395
• 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:5zis, PDBe:5zis, PDBj:5zis
• PDBsum: 5zis
• PubMed: 29845154
• UniProt: P14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)