Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.485 kcal/mol/HA)
✓ Good fit quality (FQ -12.17)
✓ Good H-bonds (3 bonds)
✗ High strain energy (17.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-28.209
kcal/mol
LE
-1.485
kcal/mol/HA
Fit Quality
-12.17
FQ (Leeson)
HAC
19
heavy atoms
MW
281
Da
LogP
1.69
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 17.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 16
π–π 4
Clashes 6
Severe clashes 1
| Final rank | 3.6839731819544372 | Score | -28.2085 |
|---|---|---|---|
| Inter norm | -1.53251 | Intra norm | 0.0478498 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 18.0 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2001 | 2.680191218247644 | -1.25461 | -26.4971 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2314 | 3.289656900410839 | -0.990707 | -18.3725 | 12 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 1608 | 3.568206383755646 | -1.59441 | -32.1825 | 4 | 11 | 11 | 0.58 | 0.40 | - | no | Open |
| 2014 | 3.6783478154977622 | -0.996792 | -16.3128 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1591 | 3.750609783088935 | -1.17369 | -23.6461 | 5 | 9 | 9 | 0.47 | 0.60 | - | no | Open |
| 2441 | 3.985615142019589 | -0.998788 | -18.4008 | 6 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2004 | 4.122279155511945 | -1.09489 | -20.3476 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3507 | 4.2319852575281445 | -1.06509 | -16.2351 | 10 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2311 | 5.088744041308727 | -1.06485 | -17.5578 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1607 | 3.6839731819544372 | -1.53251 | -28.2085 | 3 | 11 | 11 | 0.58 | 0.40 | - | yes | Current |
| 1606 | 4.1049952756485855 | -1.59637 | -31.4823 | 4 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 2447 | 4.674515181290294 | -1.00842 | -21.0466 | 6 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3512 | 4.80248098040936 | -0.949883 | -17.4147 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1594 | 4.85396257030961 | -1.40593 | -22.8262 | 3 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2316 | 5.134429596745656 | -1.22697 | -20.5644 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2013 | 5.141713500531552 | -1.18591 | -21.9777 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1601 | 5.2331974155626195 | -1.58667 | -29.9638 | 4 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2003 | 5.367862160934638 | -1.1219 | -21.2706 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2015 | 5.474982568203988 | -1.14523 | -20.051 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3511 | 5.507362692664101 | -1.11444 | -21.2613 | 11 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2009 | 5.548966564953309 | -1.24779 | -25.8394 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1595 | 5.609077840882222 | -1.62584 | -27.0411 | 4 | 10 | 10 | 0.53 | 0.20 | - | yes | Open |
| 1602 | 5.679837026009773 | -1.28953 | -26.2174 | 4 | 10 | 9 | 0.47 | 0.20 | - | yes | Open |
| 2452 | 5.6982998884783385 | -1.022 | -19.2837 | 10 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1599 | 5.797852398199302 | -1.51739 | -31.6175 | 3 | 12 | 12 | 0.63 | 0.40 | - | yes | Open |
| 1598 | 5.810119670169012 | -1.49685 | -30.4295 | 2 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2007 | 5.872097564604449 | -1.15634 | -20.7715 | 10 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3509 | 6.027484954241377 | -1.04838 | -20.5106 | 11 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1600 | 6.0299262639486635 | -1.60088 | -33.9941 | 3 | 14 | 14 | 0.74 | 0.40 | - | yes | Open |
| 2008 | 6.120601767452121 | -1.08181 | -20.2774 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1592 | 6.147483235622315 | -1.60269 | -28.1161 | 1 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 2456 | 6.226294857419444 | -0.874532 | -13.6402 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2321 | 6.270311550400756 | -1.26163 | -18.8937 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2010 | 6.2848249440551465 | -1.10269 | -20.6461 | 10 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2005 | 6.29656157390759 | -1.37996 | -25.5604 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1596 | 6.35901171570711 | -1.5332 | -22.1655 | 4 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2310 | 6.439897563733165 | -1.36053 | -20.5056 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1597 | 6.521857908848029 | -1.06976 | -17.6732 | 6 | 8 | 8 | 0.42 | 0.20 | - | yes | Open |
| 2000 | 6.6124730172203705 | -1.08929 | -17.9095 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2457 | 6.687025657485401 | -0.90948 | -19.8078 | 6 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2002 | 6.778432415246652 | -1.14136 | -18.1461 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1605 | 6.7794369609562555 | -1.64895 | -25.0906 | 5 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 2440 | 6.905986216763342 | -0.88479 | -19.7448 | 6 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1603 | 6.9077799435069664 | -1.47674 | -29.0501 | 3 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1604 | 6.910744720299845 | -1.49827 | -28.4926 | 2 | 13 | 13 | 0.68 | 0.20 | - | yes | Open |
| 2448 | 6.912362372165075 | -1.0413 | -20.4742 | 10 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2445 | 6.934087799449473 | -0.892522 | -17.8752 | 6 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2306 | 6.964040274036675 | -1.48085 | -25.2162 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2320 | 6.9814904063304635 | -1.19856 | -19.9661 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2315 | 7.004650132715995 | -1.28895 | -17.9657 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3515 | 7.023471819698565 | -0.955119 | -18.5093 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3508 | 7.137664736671319 | -1.09098 | -18.3105 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2318 | 7.212339094537124 | -1.17583 | -25.286 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3514 | 7.464497623920349 | -0.949927 | -10.1839 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2442 | 7.515792970697477 | -1.12808 | -21.8099 | 11 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2305 | 7.537583256847203 | -1.30751 | -22.7714 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2309 | 7.572379767973042 | -1.52952 | -21.6706 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2011 | 7.858190675916558 | -1.23619 | -25.6642 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2454 | 7.886059652425317 | -0.942286 | -15.3214 | 10 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1999 | 7.903778491679053 | -1.41231 | -24.4922 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2444 | 7.956249448687273 | -0.925274 | -15.6844 | 10 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2319 | 7.966205663276184 | -1.3022 | -19.6959 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2313 | 7.969621132482752 | -1.13637 | -21.1251 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2308 | 7.995718277373678 | -1.34398 | -23.356 | 12 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2446 | 7.996980435227014 | -0.885107 | -15.9716 | 7 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2006 | 8.09155243359751 | -1.10211 | -20.705 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2443 | 8.166006979659432 | -0.947656 | -20.5103 | 11 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2450 | 8.181224019765489 | -0.986931 | -17.6473 | 10 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2012 | 8.316183863808385 | -1.12574 | -18.6011 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3505 | 8.757240281601323 | -1.11776 | -18.5565 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3510 | 8.852877015815853 | -1.05256 | -18.3612 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2312 | 9.017515002012393 | -1.18419 | -19.7763 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1593 | 9.018863949545894 | -1.61252 | -31.466 | 4 | 10 | 10 | 0.53 | 0.20 | - | yes | Open |
| 1998 | 9.03631123580389 | -1.10725 | -18.9267 | 9 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2449 | 9.069362859058772 | -1.10797 | -18.1566 | 10 | 5 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2307 | 9.292361145275088 | -1.37047 | -22.3212 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2451 | 9.623137592423408 | -1.1547 | -19.4712 | 12 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3513 | 10.011988983746559 | -1.2385 | -24.0538 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2317 | 10.159465918766964 | -1.37825 | -24.7164 | 11 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2455 | 10.531775484035307 | -0.919135 | -13.7859 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2322 | 10.677901512484201 | -1.22424 | -22.0064 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3516 | 10.798487181698956 | -1.01015 | -16.8022 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3517 | 10.894813398498984 | -0.981901 | -17.1746 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3504 | 11.171040628728282 | -1.06776 | -18.6278 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2453 | 11.937718205500486 | -1.01696 | -16.7349 | 11 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3506 | 11.966937910108369 | -1.1241 | -20.3701 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.209kcal/mol
Ligand efficiency (LE)
-1.4847kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.169
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
280.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.69
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
82.11kcal/mol
Minimised FF energy
64.95kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.