2024-09-28_00000106|medium|8VZD

Crystal Structure of 2-Hydroxyacyl-CoA lyase/synthase TbHACS from Thermoflexaceae bacterium in the Complex with THDP, Formyl-CoA and ADP; X-ray diffraction 2.20Å
Protein #1 550 residues (100% resolved)

MATITGAQIVARALKQQGVEHMFGIVGIPVIPIAAAAQREGIKFYGFHNEQSASYAAGAVGYLTGRPGVCLAVSGPGMIHGIAGLANAWSNNWPMILIGGANDSYQNGQGAFQEAPQIESARPYVKYAARPDSIARLPFYVEQAVRTTIYGRPGAAYLDLPGDIISGSVEEAEVTYPGRCPEPPRTLAPEENIKAALAALKTAERPLVIVGKGAAYSRAEDEVRKFVETTGLPYLASPMGKGVIPDDHPQSIAAARSFALQNTDLVVLMGARMNWMMHFGQPPRWNEKVRVIQMDISAEEIGTNVPTEVALVGDAKAITAQLNAELEKNPWSYPSETTWWTGLQSKIAANAATVEPMFNDDSVPMGYYRVLRDIRDLIPKDAIISNEGASTMDIGRTVLPNFFARTRLDAATFGTMGVGAGQAIAAASVHPDRKIICVQGDSAFGFGGMEVETAARYGLNITFVIINNNGIGGGPDELDPAHIPPGAYTPQAHYEKMADVYGGKGYFVTTPDQLKPVLEEAMAQPKPAIVNIMISNKSGRKPQEFGWLTR

MATITGAQIVARALKQQGVEHMFGIVGIPVIPIAAAAQREGIKFYGFHNEQSASYAAGAVGYLTGRPGVCLAVSGPGMIHGIAGLANAWSNNWPMILIGGANDSYQNGQGAFQEAPQIESARPYVKYAARPDSIARLPFYVEQAVRTTIYGRPGAAYLDLPGDIISGSVEEAEVTYPGRCPEPPRTLAPEENIKAALAALKTAERPLVIVGKGAAYSRAEDEVRKFVETTGLPYLASPMGKGVIPDDHPQSIAAARSFALQNTDLVVLMGARMNWMMHFGQPPRWNEKVRVIQMDISAEEIGTNVPTEVALVGDAKAITAQLNAELEKNPWSYPSETTWWTGLQSKIAANAATVEPMFNDDSVPMGYYRVLRDIRDLIPKDAIISNEGASTMDIGRTVLPNFFARTRLDAATFGTMGVGAGQAIAAASVHPDRKIICVQGDSAFGFGGMEVETAARYGLNITFVIINNNGIGGGPDELDPAHIPPGAYTPQAHYEKMADVYGGKGYFVTTPDQLKPVLEEAMAQPKPAIVNIMISNKSGRKPQEFGWLTR
Non polymer #2 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 #3 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #5 FYN

InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1

CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC=O)O
Non polymer #6 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
Non polymer #7 TPP

InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1

Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
Download coordinates
Reference