Matrilysin (PDB 1MMQ) · AutoDock Vina + Meeko/RDKit · Zn₂⁺ chelation geometry
Matrilysin (PDB 1MMQ) · AutoDock Vina + Meeko/RDKit · Zn₂⁺ chelation geometry
| # | Ligand | Affinity (kcal/mol) | O–Zn (Å) | O≤cutoff | Zn contact | Chelation |
|---|---|---|---|---|---|---|
| 1 | CHEMBL41497 | -9.25 | 2.30 | 2 | yes | bidentate |
| 2 | CHEMBL5572317 | -9.05 | 2.65 | 0 | no | — |
| 3 | CHEMBL5567332 | -8.79 | 2.23 | 1 | yes | — |
| 4 | CHEMBL5573957 | -8.70 | 2.73 | 0 | no | — |
| 5 | CHEMBL5575734 | -8.66 | 2.38 | 1 | yes | — |
| 6 | CHEMBL5590289 | -8.64 | 2.60 | 1 | yes | — |
| 7 | CHEMBL5569043 | -8.55 | 2.66 | 0 | no | — |
| 8 | CHEMBL5574207 | -8.50 | 2.60 | 1 | yes | — |
| 9 | CHEMBL5570760 | -8.47 | 2.59 | 1 | yes | — |
| 10 | CHEMBL5590711 | -8.41 | 2.62 | 0 | no | — |
| 11 | CHEMBL432397 | -8.35 | 2.45 | 1 | yes | — |
| 12 | CHEMBL288896 | -8.25 | 2.21 | 1 | yes | — |
| 13 | CHEMBL296874 | -8.22 | 2.26 | 1 | yes | — |
| 14 | CHEMBL5575564 | -8.21 | 2.48 | 1 | yes | — |
| 15 | CHEMBL5575333 | -8.21 | 3.10 | 0 | no | — |
| 16 | CHEMBL40237 | -8.21 | 2.27 | 1 | yes | — |
| 17 | CHEMBL5584155 | -8.18 | 2.68 | 0 | no | — |
| 18 | CHEMBL5432095 | -8.13 | 2.57 | 1 | yes | — |
| 19 | CHEMBL321180 | -8.11 | 2.40 | 1 | yes | — |
| 20 | CHEMBL5416269 | -8.11 | 2.58 | 1 | yes | — |
| 21 | CHEMBL5573293 | -8.10 | 2.45 | 1 | yes | — |
| 22 | CHEMBL111104 | -8.01 | 2.61 | 0 | no | — |
| 23 | CHEMBL5590933 | -7.95 | 2.61 | 0 | no | — |
| 24 | CHEMBL279786 | -7.94 | 2.30 | 2 | yes | bidentate |
| 25 | CHEMBL111798 | -7.89 | 2.26 | 2 | yes | bidentate |
| 26 | CHEMBL40351 | -7.80 | 3.97 | 0 | no | — |
| 27 | CHEMBL432991 | -7.79 | 3.60 | 0 | no | — |
| 28 | CHEMBL5403802 | -7.64 | 2.30 | 1 | yes | — |
| 29 | CHEMBL5417105 | -7.50 | 2.55 | 1 | yes | — |
| 30 | CHEMBL324664 | -7.49 | 2.29 | 2 | yes | bidentate |
| 31 | CHEMBL5570298 | -7.45 | 4.08 | 0 | no | — |
| 32 | CHEMBL5426536 | -7.44 | 2.95 | 0 | no | — |
| 33 | CHEMBL279785 | -7.28 | 2.40 | 1 | yes | — |
| 34 | CHEMBL5572421 | -7.21 | 3.26 | 0 | no | — |
| 35 | CHEMBL430524 | -7.19 | 2.43 | 1 | yes | — |
| 36 | CHEMBL87786 | -7.12 | 3.91 | 0 | no | — |
| 37 | CHEMBL320045 | -6.90 | 2.18 | 1 | yes | — |
| 38 | CHEMBL418292 | -6.44 | 2.35 | 2 | yes | bidentate |
| 39 | CHEMBL91636 | -6.30 | 2.19 | 2 | yes | bidentate |
| 40 | CHEMBL111736 | -6.21 | 2.39 | 1 | yes | — |
| 41 | CHEMBL324874 | -6.18 | 2.48 | 1 | yes | — |
| 42 | CHEMBL45631 | -6.08 | 2.50 | 2 | yes | bidentate |
| 43 | CHEMBL88520 | -6.07 | 2.58 | 1 | yes | — |
| 44 | CHEMBL62007 | -6.04 | 2.22 | 1 | yes | — |
| 45 | CHEMBL66134 | -5.99 | 2.21 | 2 | yes | bidentate |
| 46 | CHEMBL281795 | -5.94 | 6.04 | 0 | no | — |
| 47 | CHEMBL325552 | -5.93 | 6.18 | 0 | no | — |
| 48 | CHEMBL64013 | -5.77 | 2.57 | 1 | yes | — |
| 49 | CHEMBL325940 | -5.63 | 5.95 | 0 | no | — |
| 50 | CHEMBL65159 | -5.58 | 6.42 | 0 | no | — |
CHEMBL4073 (human matrilysin). Scores are Vina affinities
— Vina has no explicit metal term, so treat scores and Zn-chelation as separate evidence. The
“Run locally” button needs python docking_server.py running in the mmp7 folder.