Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

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.

Strict H-bonds Permissive H-bonds

Overall: Promising and worth follow-up

Binding evidence: weak

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes

Interaction summary

Collapsible panels

H-bonds 12 Hydrophobic 9 π–π 1 Clashes 16 Severe clashes 5 ⚠ Hydrophobic exposure 58%

⚠️Partial hydrophobic solvent exposure

58% of hydrophobic surface appears solvent-exposed (25/43 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 43 Buried (contacted) 18 Exposed 25 LogP 4.84 H-bonds 12

Exposed fragments: phenyl (5/6 atoms exposed)phenyl (3/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (11 atoms exposed)

Final rank	64.7990430315613	Score	-3.74341
Inter norm	-0.393057	Intra norm	0.328788
Top1000	no	Excluded	yes
Contacts	20	H-bonds	12
Artifact reason	excluded; geometry warning; 22 clashes; 5 protein clashes
Residues	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP44;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR117;A:THR74;A:TYR17;A:TYR49;A:VAL97

Protein summary

155 residues

Protein target	T10	Atoms	4590
Residues	155	Chains	1
Residue summary	ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	6FXW	Contacts	17
Pose	Open native pose	H-bonds	16
IFP residues	A:ALA15; A:ARG116; A:ARG140; A:ARG144; A:ASN106; A:ASP13; A:CYS72; A:GLY73; A:GLY75; A:GLY77; A:HIS105; A:HIS14; A:HIS141; A:ILE76; A:LEU101; A:THR74; A:TYR49
Current overlap	16	Native recall	0.94
Jaccard	0.76	RMSD	-
H-bond strict	5	Strict recall	0.38
H-bond same residue+role	4	Role recall	0.36
H-bond same residue	5	Residue recall	0.45

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
118	13.19673237015028	-0.436012	-7.91791	15	23	16	0.94	0.45	-	no	Open
143	12.105372245702487	-0.308567	-2.53261	11	19	17	1.00	0.55	-	yes	Open
146	13.120740837727151	-0.263809	7.92945	7	17	13	0.76	0.36	-	yes	Open
158	13.89948963013191	-0.36086	4.01842	13	19	15	0.88	0.36	-	yes	Open
160	13.974842611201016	-0.327504	7.83797	12	22	17	1.00	0.55	-	yes	Open
140	14.435302577130827	-0.332141	14.7447	10	19	15	0.88	0.27	-	yes	Open
171	15.167196427017647	-0.340071	22.4308	14	18	14	0.82	0.55	-	yes	Open
145	15.53165395808138	-0.339333	6.66397	11	19	14	0.82	0.27	-	yes	Open
161	15.7288261351216	-0.376668	9.30204	13	18	15	0.88	0.45	-	yes	Open
131	61.38702155869011	-0.384106	3.71339	12	22	16	0.94	0.36	-	yes	Open
129	61.418991627179444	-0.400877	2.51968	15	20	16	0.94	0.45	-	yes	Open
174	62.30654295904807	-0.314387	10.8218	12	19	15	0.88	0.36	-	yes	Open
123	62.378202704564025	-0.421915	6.14954	11	22	17	1.00	0.55	-	yes	Open
142	62.440869685918024	-0.339248	1.61999	15	21	16	0.94	0.36	-	yes	Open
155	62.48392937480436	-0.335882	12.7521	10	20	15	0.88	0.36	-	yes	Open
159	62.4999076631053	-0.323581	14.5918	14	22	16	0.94	0.45	-	yes	Open
180	62.61056692184412	-0.31283	-0.367126	9	18	16	0.94	0.36	-	yes	Open
114	62.629459193507174	-0.315186	3.86156	10	19	16	0.94	0.36	-	yes	Open
163	62.67963501695754	-0.372851	5.77395	13	20	16	0.94	0.45	-	yes	Open
121	62.90165734034487	-0.341465	-7.70143	16	19	15	0.88	0.45	-	yes	Open
147	62.94829924700511	-0.385086	-12.1787	10	23	16	0.94	0.55	-	yes	Open
119	63.03562828625727	-0.464712	0.961506	15	23	16	0.94	0.45	-	yes	Open
164	63.06477330571238	-0.212938	4.97615	11	20	15	0.88	0.36	-	yes	Open
151	63.330227261694134	-0.357012	6.04198	12	17	15	0.88	0.45	-	yes	Open
154	63.495288955611116	-0.292428	4.96833	16	19	15	0.88	0.45	-	yes	Open
150	63.505905852721035	-0.275998	18.8156	11	17	13	0.76	0.36	-	yes	Open
117	63.55659089149362	-0.296949	0.144324	12	17	14	0.82	0.36	-	yes	Open
138	63.58995436442722	-0.319925	8.29772	10	20	15	0.88	0.36	-	yes	Open
135	63.59479910778529	-0.395729	10.5026	15	17	14	0.82	0.55	-	yes	Open
130	63.716390956065496	-0.314264	21.4086	13	17	15	0.88	0.27	-	yes	Open
136	63.716912329970015	-0.477674	-8.73145	16	21	15	0.88	0.36	-	yes	Open
166	63.822773040687316	-0.398911	1.2162	14	23	16	0.94	0.36	-	yes	Open
175	63.87345331561821	-0.328832	6.0608	8	18	16	0.94	0.36	-	yes	Open
168	63.99229937508762	-0.387695	3.9156	16	20	16	0.94	0.36	-	yes	Open
144	64.18447648041654	-0.303819	12.5797	12	19	15	0.88	0.55	-	yes	Open
157	64.23864907012094	-0.402685	7.40078	14	19	16	0.94	0.36	-	yes	Open
165	64.3470359322592	-0.281502	6.05366	14	16	15	0.88	0.36	-	yes	Open
170	64.34789364389697	-0.398432	4.41088	16	22	16	0.94	0.64	-	yes	Open
173	64.50396918190859	-0.253953	-5.0897	16	17	8	0.47	0.27	-	yes	Open
149	64.52608747537387	-0.444667	-13.7246	15	23	16	0.94	0.36	-	yes	Open
152	64.5985311416673	-0.311691	22.0092	11	18	15	0.88	0.36	-	yes	Open
139	64.69983848700984	-0.427853	27.0798	15	24	16	0.94	0.45	-	yes	Open
156	64.7990430315613	-0.393057	-3.74341	12	20	16	0.94	0.36	-	yes	Current
181	64.97946235587183	-0.296433	0.632789	10	18	15	0.88	0.36	-	yes	Open
167	65.60188950649074	-0.307661	14.8011	13	18	16	0.94	0.36	-	yes	Open
169	65.64183238731336	-0.411963	8.68844	12	19	14	0.82	0.36	-	yes	Open
183	65.80112493238218	-0.44178	3.04719	13	23	16	0.94	0.36	-	yes	Open
153	65.8390648905865	-0.35556	-2.20823	13	20	15	0.88	0.55	-	yes	Open
134	65.98590606682855	-0.387165	0.637944	16	21	16	0.94	0.55	-	yes	Open
115	66.04823571320163	-0.327116	9.803	16	17	14	0.82	0.36	-	yes	Open
172	66.18250489059349	-0.279396	21.0257	16	18	14	0.82	0.45	-	yes	Open
177	66.42318591364261	-0.361428	1.63819	12	21	16	0.94	0.36	-	yes	Open
122	66.4552781084164	-0.327824	3.18828	12	18	12	0.71	0.36	-	yes	Open
127	66.58383407893862	-0.323012	8.41384	14	23	16	0.94	0.45	-	yes	Open
116	66.63844197186583	-0.444333	-3.32375	15	22	16	0.94	0.45	-	yes	Open
133	66.83482311840416	-0.434162	-11.0094	16	23	16	0.94	0.27	-	yes	Open
141	66.92152116820758	-0.365544	13.3877	15	21	16	0.94	0.27	-	yes	Open
148	67.21590992383041	-0.368539	15.7679	16	17	15	0.88	0.45	-	yes	Open
126	67.32935074308487	-0.454887	14.3579	16	21	15	0.88	0.55	-	yes	Open
179	67.48234400797833	-0.304469	4.24689	16	16	15	0.88	0.55	-	yes	Open
125	67.93445532338615	-0.358278	-0.712803	14	20	16	0.94	0.36	-	yes	Open
184	68.09980428949703	-0.404155	-7.06423	16	17	16	0.94	0.55	-	yes	Open
120	68.23906958100764	-0.313931	2.55075	16	21	16	0.94	0.45	-	yes	Open
128	68.4080444254786	-0.34104	15.8775	13	21	16	0.94	0.36	-	yes	Open
132	68.64426985708863	-0.381159	5.47358	16	19	15	0.88	0.55	-	yes	Open
178	68.89839521975605	-0.390796	1.54969	14	20	14	0.82	0.36	-	yes	Open
162	70.16830413075232	-0.394034	-9.73186	14	24	16	0.94	0.45	-	yes	Open
124	70.77817630733796	-0.330598	3.92823	15	22	16	0.94	0.45	-	yes	Open
182	71.7330669273091	-0.420947	11.5341	16	19	16	0.94	0.45	-	yes	Open
137	73.37863166016301	-0.305059	22.5507	16	19	16	0.94	0.55	-	yes	Open
176	73.52008719767775	-0.308012	30.237	16	21	16	0.94	0.45	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

⚠ Not yet computed

Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.

OHD_TbNat_136