2024-09-28_00000103|medium|8VZA

Crystal Structure of 2-Hydroxacyl-CoA Lyase/Synthase ApbHACS from Alphaproteobacteria bacterium in the Complex with THDP, L-Lactyl-CoA, and ADP; X-ray diffraction 2.05Å
Protein #1 560 residues (99% resolved)

YFQSNAMAKSEGKVNGATLMARALQQQGVQYMFGIVGFPVIPIAIAAQREGITYIGMRNEQSASYAAQAASYLTGRPQACLVVSGPGVVHALAGLANAQVNCWPMLLIGGASAIEQNGMGAFQEERQVLLASPLCKYAHQVERPERIPYYVEQAVRSALFGRPGAAYLDMPDDVILGEVEEAAVRPAATVGEPPRSLAPQENIEAALDALQSAKRPLVIVGKGMAWSRAENEVRQFIERTRLPFLATPMGKGVMPDDHPLSVGGARSHALQEADLVFLLGARFNWILHFGLPPRYSKDVRVIQLDLSAEEIGNNRQAEVALVGDGKAIVGQLNQALSSRQWFYPAETPWREAIAAKIAGNQAAVAPMIADNTSPMNYYRVYRDIAARLPRNAIIVGEGANTMDIGRTQMPNFEPRSRLDAGSYGTMGIGLGFAVAAAAVHPGRPVIAVQGDSAFGFSGMEFETAARYGMPIKVIILNNGGIGMGSPAPRDGQPGMPHALSHDARYERIAEAFGGAGFYVTDSAELGPALDAAMAFKGPAIVNIKIAATADRKPQQFNWHG

YFQSNAMAKSEGKVNGATLMARALQQQGVQYMFGIVGFPVIPIAIAAQREGITYIGMRNEQSASYAAQAASYLTGRPQACLVVSGPGVVHALAGLANAQVNCWPMLLIGGASAIEQNGMGAFQEERQVLLASPLCKYAHQVERPERIPYYVEQAVRSALFGRPGAAYLDMPDDVILGEVEEAAVRPAATVGEPPRSLAPQENIEAALDALQSAKRPLVIVGKGMAWSRAENEVRQFIERTRLPFLATPMGKGVMPDDHPLSVGGARSHALQEADLVFLLGARFNWILHFGLPPRYSKDVRVIQLDLSAEEIGNNRQAEVALVGDGKAIVGQLNQALSSRQWFYPAETPWREAIAAKIAGNQAAVAPMIADNTSPMNYYRVYRDIAARLPRNAIIVGEGANTMDIGRTQMPNFEPRSRLDAGSYGTMGIGLGFAVAAAAVHPGRPVIAVQGDSAFGFSGMEFETAARYGMPIKVIILNNGGIGMGSPAPRDGQPGMPHALSHDARYERIAEAFGGAGFYVTDSAELGPALDAAMAFKGPAIVNIKIAATADRKPQQFNWHG
Non polymer #2 8FL

InChI=1S/C12H20N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5,12,17H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/t12-/m1/s1

Cc1ncc(c(n1)N)CN2[C@@H](SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)O
Non polymer #3 ACE

InChI=1S/C2H4O/c1-2-3/h2H,1H3

CC=O
Non polymer #4 ADP

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
Non polymer #5 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #6 UQ3

InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12-,13-,16-,17-,18+,22-/m1/s1

C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O
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Reference