
Hi, Rubben: I use dot (.) . Heme is shown as BLK in the model. Using Chimera and VMD, the whole molecule of heme is there, but not Fe. If I select "Fe" from "element", no selection returns. The "Fe" is in the pdb file as shown below: HETATM 3620 FE BLK 455 -54.160 -1.094 -33.073 1.00999.99 1SG3621 HETATM 3621 CHA BLK 455 -55.567 -1.736 -30.032 1.00999.99 1SG3622 HETATM 3622 CHB BLK 455 -53.632 -4.396 -33.562 1.00999.99 1SG3623 HETATM 3623 CHC BLK 455 -53.011 -0.451 -36.189 1.00999.99 1SG3624 HETATM 3624 CHD BLK 455 -54.469 2.229 -32.529 1.00999.99 1SG3625 HETATM 3625 NA BLK 455 -54.569 -2.714 -32.020 1.00999.99 1SG3626 HETATM 3626 C1A BLK 455 -55.107 -2.789 -30.763 1.00999.99 1SG3627 HETATM 3627 C2A BLK 455 -55.133 -4.176 -30.354 1.00999.99 1SG3628 HETATM 3628 C3A BLK 455 -54.608 -4.886 -31.328 1.00999.99 1SG3629 HETATM 3629 C4A BLK 455 -54.246 -3.991 -32.395 1.00999.99 1SG3630 HETATM 3630 CMA BLK 455 -54.416 -6.422 -31.313 1.00999.99 1SG3631 HETATM 3631 CAA BLK 455 -55.621 -4.804 -29.030 1.00999.99 1SG3632 HETATM 3632 CBA BLK 455 -56.992 -4.376 -28.593 1.00999.99 1SG3633 HETATM 3633 CGA BLK 455 -57.255 -5.010 -27.253 1.00999.99 1SG3634 HETATM 3634 O1A BLK 455 -56.915 -4.439 -26.202 1.00999.99 1SG3635 HETATM 3635 O2A BLK 455 -57.828 -6.104 -27.233 1.00999.99 1SG3636 HETATM 3636 NB BLK 455 -53.437 -2.204 -34.573 1.00999.99 1SG3637 HETATM 3637 C1B BLK 455 -53.311 -3.583 -34.605 1.00999.99 1SG3638 HETATM 3638 C2B BLK 455 -52.782 -3.991 -35.882 1.00999.99 1SG3639 HETATM 3639 C3B BLK 455 -52.616 -2.872 -36.580 1.00999.99 1SG3640 HETATM 3640 C4B BLK 455 -53.040 -1.749 -35.784 1.00999.99 1SG3641 HETATM 3641 CMB BLK 455 -52.468 -5.428 -36.363 1.00999.99 1SG3642 HETATM 3642 CAB BLK 455 -52.091 -2.736 -38.019 1.00999.99 1SG3643 HETATM 3643 CBB BLK 455 -51.725 -3.825 -38.678 1.00999.99 1SG3644 HETATM 3644 NC BLK 455 -53.752 0.535 -34.116 1.00999.99 1SG3645 HETATM 3645 C1C BLK 455 -53.394 0.607 -35.442 1.00999.99 1SG3646 HETATM 3646 C2C BLK 455 -53.466 1.977 -35.904 1.00999.99 1SG3647 HETATM 3647 C3C BLK 455 -53.869 2.676 -34.858 1.00999.99 1SG3648 HETATM 3648 C4C BLK 455 -54.062 1.807 -33.747 1.00999.99 1SG3649 HETATM 3649 CMC BLK 455 -53.156 2.502 -37.344 1.00999.99 1SG3650 HETATM 3650 CAC BLK 455 -54.149 4.182 -34.765 1.00999.99 1SG3651 HETATM 3651 CBC BLK 455 -53.972 4.970 -35.805 1.00999.99 1SG3652 HETATM 3652 ND BLK 455 -54.923 0.052 -31.560 1.00999.99 1SG3653 HETATM 3653 C1D BLK 455 -54.874 1.432 -31.525 1.00999.99 1SG3654 HETATM 3654 C2D BLK 455 -55.330 1.916 -30.258 1.00999.99 1SG3655 HETATM 3655 C3D BLK 455 -55.681 0.681 -29.488 1.00999.99 1SG3656 HETATM 3656 C4D BLK 455 -55.392 -0.425 -30.350 1.00999.99 1SG3657 HETATM 3657 CMD BLK 455 -55.447 3.379 -29.780 1.00999.99 1SG3658 HETATM 3658 CAD BLK 455 -56.248 0.648 -28.080 1.00999.99 1SG3659 HETATM 3659 CBD BLK 455 -57.738 0.802 -28.197 1.00999.99 1SG3660 HETATM 3660 CGD BLK 455 -58.352 0.774 -26.836 1.00999.99 1SG3661 HETATM 3661 O1D BLK 455 -59.545 1.081 -26.729 1.00999.99 1SG3662 HETATM 3662 O2D BLK 455 -57.669 0.458 -25.858 1.00999.99 1SG3663 Thank you for your advice. Bo --- On Tue, 11/4/08, Rubben Torella <rubben.torella@gmail.com> wrote: From: Rubben Torella <rubben.torella@gmail.com> Subject: Heme To: n62star@yahoo.com Date: Tuesday, November 4, 2008, 1:01 AM Hi,Bo! What do you use in the alignment for heme? dot (.) or (*)? Because if you use (.), heme is considered as a block, while (*) consider heme as a co-factor. But you see heme and you can't see iron, or you can't see anything? I'm sorry if I don't understand your question. Rubben Torella

Hi Bo, On Tue, 04 Nov 2008 03:04:10 -0800 (PST), Bo Yang <n62star@yahoo.com> wrote: > I use dot (.) . Heme is shown as BLK in the model. Using Chimera and > VMD, the whole molecule of heme is there, but not Fe. If I select "Fe" > from "element", no selection returns. The "Fe" is in the pdb file as > shown below: > > > > HETATM 3620 FE BLK 455 > -54.160 -1.094 -33.073 > 1.00999.99 1SG3621 I think the problem is just that modeller is not writing out the atom name correctly. In a proper PDB file, the element symbol should be right-justified in columns 13-14. So your line above should start with: HETATM 3620 FE BLK 455 not HETATM 3620 FE BLK 455 If you edit the PDB files as output by modeller you can fix that. Otherwise, you need to select the Fe by atom name, rather than element in Chimera or VMD. I have seen the same problem when incorporating calcium ions in a structure. Cheers, Rob -- Robert L. Campbell, Ph.D. Senior Research Associate/Adjunct Assistant Professor Botterell Hall Rm 644 Department of Biochemistry, Queen's University, Kingston, ON K7L 3N6 Canada Tel: 613-533-6821 Fax: 613-533-2497 <robert.campbell@queensu.ca> http://pldserver1.biochem.queensu.ca/~rlc
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Bo Yang
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Robert Campbell