2026-05-23_00000021
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ligand
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11HQ
Type-III c-MET Inhibitor Enabled by Free-Energy Perturbation Calculations;
X-ray diffraction 2.65Å
Protein #1
310 residues (90% resolved)
Raw Sequence ...
SGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVVLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Canonical Sequence ...
SGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVVLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG
Non polymer #2
A1C9B
InChI=1S/C25H21FN4O/c1-2-30-15-19(13-28-30)17-9-18(11-20(26)10-17)23-12-21-22(14-27-23)25(31)29-24(21)8-16-6-4-3-5-7-16/h3-7,9-15,24H,2,8H2,1H3,(H,29,31)/t24-/m1/s1
InChI=1S/C25H21FN4O/c1-2-30-15-19(13-28-30)17-9-18(11-20(26)10-17)23-12-21-22(14-27-23)25(31)29-24(21)8-16-6-4-3-5-7-16/h3-7,9-15,24H,2,8H2,1H3,(H,29,31)/t24-/m1/s1
SMILES: CCn1cc(cn1)c2cc(cc(c2)F)c3cc4c(cn3)C(=O)N[C@@H]4Cc5ccccc5
CCn1cc(cn1)c2cc(cc(c2)F)c3cc4c(cn3)C(=O)N[C@@H]4Cc5ccccc5
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Model
Reference
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