2024-04-13_00000090|ligand|8JRL

Crystal structure of P450 TleB with an indole alkaloid; X-ray diffraction 2.07Å
Protein #1 418 residues (94% resolved)

MGSSHHHHHHSSGLVPRGSHMKDERAPLSYPFNEAVALDVDPLYAKLRAEEPVVRVSCPFGEDAWLVTSHADMKTILADPRFSRALAAEHDESRLTPLPIHTSILGMDSPDHTRLRRLLAKVFTMRRVELLRPRIEQEADRLIDALIAEGPPGDLMEGFAVPFAGTVVCDLLGVPFEDREQFRGWLDAFSATTVMTEEEIEADTERLHGYIAQLMVRRRAEPQDDLISAMVKASDEEEKLSEKELVELASVLLIAGHETVSSQLIDSLHVLFTHPEQLRLLKDRPELMPGTVEELMRFVPLISHVTFARYATEDVELSGTLVRAGESVLPAIPSANRDESVFENADRFDLTREHNPHLGFGYGIHRCLGAPLARLEMQVALDSLLRRLPELRCAVPAESLEWKDGMQVRSLLELPVLW

MGSSHHHHHHSSGLVPRGSHMKDERAPLSYPFNEAVALDVDPLYAKLRAEEPVVRVSCPFGEDAWLVTSHADMKTILADPRFSRALAAEHDESRLTPLPIHTSILGMDSPDHTRLRRLLAKVFTMRRVELLRPRIEQEADRLIDALIAEGPPGDLMEGFAVPFAGTVVCDLLGVPFEDREQFRGWLDAFSATTVMTEEEIEADTERLHGYIAQLMVRRRAEPQDDLISAMVKASDEEEKLSEKELVELASVLLIAGHETVSSQLIDSLHVLFTHPEQLRLLKDRPELMPGTVEELMRFVPLISHVTFARYATEDVELSGTLVRAGESVLPAIPSANRDESVFENADRFDLTREHNPHLGFGYGIHRCLGAPLARLEMQVALDSLLRRLPELRCAVPAESLEWKDGMQVRSLLELPVLW
Non polymer #2 HEM

InChI=1S/C34H34N4O4.Fe/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;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
Non polymer #3 V3X

InChI=1S/C16H21FN2O2S/c1-9(2)15(22)16(21)19-11(8-20)6-10-7-18-13-5-3-4-12(17)14(10)13/h3-5,7,9,11,15,18,20,22H,6,8H2,1-2H3,(H,19,21)/t11-,15-/m0/s1

CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1c(ccc2)F)CO)S
Download coordinates
Reference