FMO DATABASE

FMODB ID: 97QV2

Calculation Name: 4OMW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: tetracaine | sulfate ion | glycerol

Ligand 3-letter code: TE4 | SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OMW

Chain ID: A

ChEMBL ID:

UniProt ID: P02756

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1669915.182318
FMO2-HF: Nuclear repulsion	1605265.592606
FMO2-HF: Total energy	-64649.589712
FMO2-MP2: Total energy	-64834.695325

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ILE)

Summations of interaction energy for fragment #1(A:1:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-24.968	-18.487	1.778	-2.657	-5.6	-0.024

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.935

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.053	0.016	2.672	-6.528	-3.053	1.276	-2.124	-2.627	-0.022
4	A	4	THR	0	0.025	-0.005	3.538	5.619	6.015	0.008	-0.055	-0.349	0.000
7	A	7	MET	0	0.003	0.037	2.795	-1.961	-1.239	0.154	-0.150	-0.725	0.000
95	A	95	LEU	0	-0.017	-0.030	2.658	-5.460	-4.376	0.340	-0.224	-1.200	-0.002
96	A	96	ASP	-1	-0.824	-0.899	4.593	-25.863	-25.791	-0.001	-0.005	-0.065	0.000
138	A	139	ALA	0	-0.032	-0.014	3.769	-2.529	-2.341	0.002	-0.030	-0.160	0.000
139	A	140	LEU	0	0.027	0.003	4.579	-4.676	-4.562	-0.001	-0.008	-0.105	0.000
141	A	142	ALA	0	-0.065	-0.014	4.279	0.853	0.967	-0.001	-0.012	-0.101	0.000
142	A	143	LEU	0	-0.027	-0.007	3.774	-6.538	-6.222	0.001	-0.049	-0.268	0.000
5	A	5	GLN	0	0.048	0.004	5.954	0.263	0.263	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.024	-0.019	8.555	0.757	0.757	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.897	0.948	7.982	26.318	26.318	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.019	0.000	10.428	1.378	1.378	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.016	-0.001	10.156	0.788	0.788	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.885	-0.953	12.810	-14.156	-14.156	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.033	0.000	14.292	0.252	0.252	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.056	0.025	16.737	0.063	0.063	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.874	0.950	17.901	15.425	15.425	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.004	-0.005	13.914	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.008	0.022	17.267	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.020	-0.001	20.765	0.197	0.197	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.041	0.009	21.317	-0.442	-0.442	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.096	-0.052	15.511	-0.644	-0.644	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.063	0.044	19.078	0.434	0.434	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.003	-0.018	16.889	-0.323	-0.323	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.009	0.029	16.422	0.619	0.619	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.008	-0.018	14.506	0.586	0.586	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.026	-0.005	13.663	-0.804	-0.804	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.007	-0.004	11.209	0.686	0.686	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.040	0.019	12.702	-1.044	-1.044	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.001	-0.025	11.308	0.535	0.535	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.769	-0.851	13.286	-14.974	-14.974	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.034	-0.028	17.041	-0.177	-0.177	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.016	-0.029	20.017	0.237	0.237	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.000	0.001	15.590	0.402	0.402	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.036	-0.038	16.054	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.885	20.024	-12.694	-12.694	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.029	-0.015	22.969	0.412	0.412	0.000	0.000	0.000	0.000
35	A	35	GLN	0	0.009	-0.001	24.460	-0.847	-0.847	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.000	-0.001	25.485	-0.264	-0.264	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.006	0.024	22.531	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.008	-0.003	20.407	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.003	-0.008	15.032	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.784	0.897	17.911	12.452	12.452	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.028	-0.012	17.414	0.711	0.711	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.008	-0.022	18.667	-0.963	-0.963	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.022	-0.017	16.096	0.436	0.436	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.819	-0.883	19.478	-11.116	-11.116	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.853	-0.938	21.368	-11.335	-11.335	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.008	0.017	15.034	-0.415	-0.415	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.830	0.893	19.670	12.611	12.611	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.012	0.018	18.904	-0.158	-0.158	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.031	-0.023	20.733	0.417	0.417	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.024	0.014	22.667	-0.355	-0.355	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.815	-0.889	23.169	-12.309	-12.309	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.024	-0.008	19.858	-0.458	-0.458	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.033	-0.020	18.162	-1.620	-1.620	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.008	-0.002	14.486	0.239	0.239	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.805	-0.889	18.182	-12.195	-12.195	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.032	-0.015	16.105	-0.282	-0.282	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	0.001	19.298	0.318	0.318	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.013	-0.002	18.936	-0.478	-0.478	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.031	0.007	21.998	0.459	0.459	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.855	0.935	22.660	12.100	12.100	0.000	0.000	0.000	0.000
61	A	61	TRP	0	0.064	0.032	24.814	0.386	0.386	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.856	-0.928	27.147	-11.445	-11.445	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.027	-0.024	29.682	0.293	0.293	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.004	0.012	32.780	0.270	0.270	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.935	-0.956	32.910	-8.520	-8.520	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.083	-0.049	25.825	-0.388	-0.388	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.041	0.019	28.624	0.240	0.240	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.002	-0.020	26.528	-0.275	-0.275	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.768	0.868	23.950	11.583	11.583	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.841	0.917	23.352	11.232	11.232	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.005	0.000	17.952	0.087	0.087	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.015	0.002	20.408	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.017	0.006	15.108	-0.418	-0.418	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.838	-0.907	17.238	-14.877	-14.877	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.918	0.947	15.385	13.418	13.418	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.082	-0.063	12.011	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.962	0.971	13.791	19.476	19.476	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.028	-0.005	7.496	-0.168	-0.168	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.027	0.008	10.375	-0.482	-0.482	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.015	0.019	6.943	0.940	0.940	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.049	-0.016	6.811	-2.674	-2.674	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.004	0.020	9.448	2.082	2.082	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.847	0.917	12.025	14.393	14.393	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.061	-0.026	14.422	0.766	0.766	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.895	-0.946	16.971	-14.376	-14.376	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.027	0.011	18.809	0.797	0.797	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.008	17.578	-0.773	-0.773	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.009	0.004	19.206	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	0	-0.020	-0.022	13.639	-0.606	-0.606	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.016	-0.011	13.177	-0.410	-0.410	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.824	0.910	7.655	34.348	34.348	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.030	0.017	10.477	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.052	-0.024	5.021	-1.168	-1.168	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.027	0.011	7.118	0.919	0.919	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.021	-0.027	7.122	1.460	1.460	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.768	-0.863	10.990	-16.080	-16.080	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.054	-0.036	13.962	1.054	1.054	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.924	0.960	16.195	13.394	13.394	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.875	0.933	17.029	14.086	14.086	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.008	-0.028	9.666	0.656	0.656	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.003	0.018	10.703	-0.400	-0.400	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.025	0.006	6.687	0.243	0.243	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.011	-0.017	7.649	-1.832	-1.832	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.091	-0.040	6.506	-3.663	-3.663	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.019	0.015	8.325	0.921	0.921	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.791	-0.902	7.870	-37.747	-37.747	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.069	0.028	11.219	0.714	0.714	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.036	-0.027	10.957	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.053	-0.021	11.924	-0.355	-0.355	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.882	-0.932	14.109	-16.928	-16.928	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.011	0.022	9.119	-0.376	-0.376	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.902	-0.974	10.847	-23.781	-23.781	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.018	0.032	12.174	0.376	0.376	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.014	-0.017	13.347	0.663	0.663	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.005	0.023	7.274	-0.665	-0.665	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.044	0.017	11.202	1.328	1.328	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.034	0.007	10.348	2.432	2.432	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.063	-0.019	10.634	-1.416	-1.416	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.005	0.010	12.550	1.244	1.244	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.026	-0.012	14.560	-0.610	-0.610	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.801	0.886	17.346	14.292	14.292	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.052	-0.035	20.221	0.264	0.264	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.033	0.031	21.994	-0.548	-0.548	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.830	-0.909	23.090	-10.799	-10.799	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.022	-0.020	19.957	-0.590	-0.590	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.841	-0.911	17.563	-14.312	-14.312	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.997	0.984	17.640	11.720	11.720	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.852	-0.922	15.204	-14.467	-14.467	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.029	-0.024	13.157	-1.349	-1.349	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.011	-0.003	12.367	-1.332	-1.332	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.915	-0.951	12.284	-16.928	-16.928	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.828	0.907	9.074	18.683	18.683	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.019	0.021	7.718	-2.658	-2.658	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.749	-0.849	7.960	-21.866	-21.866	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.874	0.935	6.611	23.319	23.319	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.922	0.965	7.195	22.649	22.649	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.010	0.017	7.356	3.276	3.276	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.034	-0.019	8.586	1.987	1.987	0.000	0.000	0.000	0.000
145	A	146	HIS	1	0.824	0.889	12.622	20.907	20.907	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.016	0.038	15.666	1.209	1.209	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.823	0.864	13.473	16.509	16.509	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.011	0.009	16.132	0.990	0.990	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.029	-0.035	16.846	-0.915	-0.915	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.016	0.021	19.160	0.544	0.544	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.000	-0.004	22.127	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.070	0.019	24.934	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.056	0.032	26.430	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.009	0.005	25.212	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.115	-0.048	21.119	-0.275	-0.275	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.918	-0.970	24.623	-9.863	-9.863	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.015	0.009	27.976	0.265	0.265	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.032	0.010	27.457	-0.424	-0.424	0.000	0.000	0.000	0.000
159	A	161	HIS	1	0.758	0.891	20.901	12.445	12.445	0.000	0.000	0.000	0.000
160	A	162	VAL	-1	-0.859	-0.910	26.026	-10.321	-10.321	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ILE)