2025-10-18_00000393
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ligand
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9RTI
Structure of WRN in complex with ATPgS and covalent ligand Compound 7;
X-ray diffraction 2.20Å
Protein #1
427 residues (94% resolved)
Raw Sequence ...
GMNEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKCCDNCRS
Canonical Sequence ...
GMNEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKCCDNCRS
Non polymer #2
A1JJ8
InChI=1S/C18H18FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h4-10H,3,11H2,1-2H3,(H,20,21,23)
InChI=1S/C18H18FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h4-10H,3,11H2,1-2H3,(H,20,21,23)
SMILES: CCC(=O)Nc1c2cccc(c2n(n1)Cc3ccc(cc3)F)C
CCC(=O)Nc1c2cccc(c2n(n1)Cc3ccc(cc3)F)C
Non polymer #3
A1JJQ
InChI=1S/C18H16FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h3-10H,1,11H2,2H3,(H,20,21,23)
InChI=1S/C18H16FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h3-10H,1,11H2,2H3,(H,20,21,23)
SMILES: Cc1cccc2c1n(nc2NC(=O)C=C)Cc3ccc(cc3)F
Cc1cccc2c1n(nc2NC(=O)C=C)Cc3ccc(cc3)F
Non polymer #4
AGS
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
Non polymer #5
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
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
MLT
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
SMILES: C([C@H](C(=O)O)O)C(=O)O
C([C@H](C(=O)O)O)C(=O)O
Non polymer #8
PEG
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
SMILES: C(COCCO)O
C(COCCO)O
Non polymer #9
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
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Model
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