Nic,
We encountered this situation – see PDB ID 7MYB. We assigned the two stereoisomers to have unique residue names, unique residue numbers, and different alternate location identifiers (the A and B before the residue name below). They can have the same chain ID. The A and B alternative location IDs prevent the molecules from clashing with each other. Here is how we set it up in our case:
HETATM18364 C02AUJM B1301 -4.302 21.083 108.824 0.50 33.60 C
HETATM18365 C04AUJM B1301 -5.200 19.877 108.429 0.50 32.58 C
HETATM18366 C06AUJM B1301 -5.027 17.825 110.133 0.50 31.64 C
HETATM18367 C07AUJM B1301 -6.136 18.797 110.502 0.50 32.44 C
HETATM18368 C08AUJM B1301 -6.405 19.771 109.357 0.50 34.12 C
HETATM18369 O01AUJM B1301 -4.772 22.201 108.497 0.50 30.85 O
HETATM18370 O03AUJM B1301 -3.216 20.883 109.410 0.50 35.44 O1-
HETATM18371 S05AUJM B1301 -4.377 18.249 108.495 0.50 29.52 S
HETATM18372 C02BUJP B1302 -4.324 21.167 108.876 0.31 33.43 C
HETATM18373 C04BUJP B1302 -5.334 20.003 108.712 0.31 32.97 C
HETATM18374 C06BUJP B1302 -5.399 17.805 110.268 0.31 31.16 C
HETATM18375 C07BUJP B1302 -4.356 17.742 109.183 0.31 32.66 C
HETATM18376 C08BUJP B1302 -4.618 18.801 108.125 0.31 30.79 C
HETATM18377 O01BUJP B1302 -4.720 22.265 108.413 0.31 30.37 O
HETATM18378 O03BUJP B1302 -3.227 20.957 109.434 0.31 34.00 O1-
HETATM18379 S05BUJP B1302 -6.135 19.451 110.283 0.31 35.84 S
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John J. Tanner
Professor of Biochemistry and Chemistry
Associate Chair of Biochemistry
Department of Biochemistry
University of Missouri
117 Schweitzer Hall
503 S College Avenue
Columbia, MO 65211
Phone: 573-884-1280
Email: [email protected]mailto:[email protected]
https://cafnrfaculty.missouri.edu/tannerlab/
Lab: Schlundt Annex rooms 3,6,9, 203B, 203C
Office: Schlundt Annex 203A
From: [email protected]