2024-09-28_00000110
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medium
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8VZI
Crystal Structure of 2-Hydroxyacyl-CoA Lyase/Synthase CcHACS from Conidiobolus coronatus in the Complex with THDP and ADP;
X-ray diffraction 1.85Å
Protein #1
563 residues (96% resolved)
Raw Sequence ...
MSQEQLTGSSILAKSLKSLGVDVIFGIVGVPVVEVAEACIAEGIRFIGCRNEQSASFAAGAWGYLNKRPGVCLTVSGPGVVNAISGLYNAQANCWPMILIGGSCETNQIGMGAFQELDQVDACRNYTKFSGKCADLETIPFIVNKAYQVSKAGRPGPTYVDLPADLIQATTSKLPKLPEPFETPYCLPHTKDLSAAIEILKNSKRPLLVVGKGATYSRCENELKALVEEFNVPFLPTPMAKGILPDNHSLNAGSARSLALRKADVIVLLGARLNWMMQFGNRLNPQTKIIHVDISPEEFNINKKIDIGLFGNIPETIELIHQGLKKSGKSYSWIHFKNELQPNIEKNQEKLQKFLTAPLSPLMNHQQALNTVEEVLSKQFNGDYFLVSEGARTMDVTRMLVSSHLPRRRLDAGTLGVMGIGLGYALAGQLTHPDKKVVAIMGDSAFGFSAMEIETAARCKLPLIIIIINNNGIYHGLDDIKSVPSDKLPSFTLMPETRYDLLANSVYGQGFLVKDSTQLQSALQKCFNFDGVSIVNVMIDHRPASEGLYWLTREFSPAGQSKL
Canonical Sequence ...
MSQEQLTGSSILAKSLKSLGVDVIFGIVGVPVVEVAEACIAEGIRFIGCRNEQSASFAAGAWGYLNKRPGVCLTVSGPGVVNAISGLYNAQANCWPMILIGGSCETNQIGMGAFQELDQVDACRNYTKFSGKCADLETIPFIVNKAYQVSKAGRPGPTYVDLPADLIQATTSKLPKLPEPFETPYCLPHTKDLSAAIEILKNSKRPLLVVGKGATYSRCENELKALVEEFNVPFLPTPMAKGILPDNHSLNAGSARSLALRKADVIVLLGARLNWMMQFGNRLNPQTKIIHVDISPEEFNINKKIDIGLFGNIPETIELIHQGLKKSGKSYSWIHFKNELQPNIEKNQEKLQKFLTAPLSPLMNHQQALNTVEEVLSKQFNGDYFLVSEGARTMDVTRMLVSSHLPRRRLDAGTLGVMGIGLGYALAGQLTHPDKKVVAIMGDSAFGFSAMEIETAARCKLPLIIIIINNNGIYHGLDDIKSVPSDKLPSFTLMPETRYDLLANSVYGQGFLVKDSTQLQSALQKCFNFDGVSIVNVMIDHRPASEGLYWLTREFSPAGQSKL
Non polymer #2
ACT
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
SMILES: CC(=O)[O-]
CC(=O)[O-]
Non polymer #3
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
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
SMILES: 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
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 #4
ALA
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
SMILES: C[C@@H](C(=O)O)N
C[C@@H](C(=O)O)N
Non polymer #5
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #6
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #7
FMT
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
SMILES: C(=O)O
C(=O)O
Non polymer #8
GLY
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
SMILES: C(C(=O)O)N
C(C(=O)O)N
Non polymer #9
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Non polymer #10
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
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
SMILES: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
Biounit #1
homo-tetramer
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Model
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