FMO DATABASE

FMODB ID: 4YLKN

Calculation Name: 2C41-J-Xray547

Preferred Name:

Target Type:

Ligand Name: tetraethylene glycol | triethylene glycol | chloride ion

Ligand 3-letter code: PG4 | PGE | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C41

Chain ID: J

ChEMBL ID:

UniProt ID: Q8DG54

Base Structure: X-ray

Registration Date: 2025-10-05

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	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1491993.214368
FMO2-HF: Nuclear repulsion	1431033.299203
FMO2-HF: Total energy	-60959.915165
FMO2-MP2: Total energy	-61138.076739

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-220.009	-228.954	47.998	-22.276	-16.776	-0.14

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.732 / q_NPA : 0.819

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	8	LYS	1	0.991	1.011	2.322	42.030	46.444	4.239	-3.316	-5.336	0.023
4	A	9	GLU	-1	-0.753	-0.852	1.593	-156.410	-170.210	43.760	-18.875	-11.085	-0.163
5	A	10	GLN	0	-0.017	0.009	3.988	6.475	6.916	-0.001	-0.085	-0.355	0.000
6	A	11	VAL	0	0.077	0.051	6.326	4.733	4.733	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.026	0.024	6.168	2.570	2.570	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.082	-0.046	7.509	2.855	2.855	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.058	-0.022	10.077	2.967	2.967	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.038	0.026	11.509	1.688	1.688	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.863	0.932	9.777	28.966	28.966	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.791	0.862	13.369	21.965	21.965	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.818	-0.932	16.283	-15.181	-15.181	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.004	0.006	17.365	0.261	0.261	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.023	-0.012	18.604	1.076	1.076	0.000	0.000	0.000	0.000
16	A	21	ASN	0	0.052	0.020	20.021	1.268	1.268	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.005	0.010	21.929	0.835	0.835	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.005	-0.005	22.883	0.763	0.763	0.000	0.000	0.000	0.000
19	A	24	VAL	0	0.000	-0.008	24.276	0.708	0.708	0.000	0.000	0.000	0.000
20	A	25	MET	0	-0.009	0.007	26.125	0.598	0.598	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.009	0.010	27.649	0.658	0.658	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.015	-0.013	28.256	0.532	0.532	0.000	0.000	0.000	0.000
23	A	28	ASN	0	-0.026	-0.009	29.611	0.496	0.496	0.000	0.000	0.000	0.000
24	A	29	TYR	0	0.042	0.021	31.089	0.306	0.306	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.788	0.890	33.474	9.177	9.177	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.818	0.909	35.117	9.351	9.351	0.000	0.000	0.000	0.000
27	A	32	TYR	0	-0.021	-0.062	33.346	0.229	0.229	0.000	0.000	0.000	0.000
28	A	33	HIS	1	0.851	0.922	37.983	8.294	8.294	0.000	0.000	0.000	0.000
29	A	34	TRP	0	-0.042	-0.035	36.294	0.187	0.187	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.017	-0.001	39.837	0.206	0.206	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.003	0.020	42.297	0.184	0.184	0.000	0.000	0.000	0.000
32	A	37	TYR	0	-0.002	-0.009	43.906	0.112	0.112	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.020	0.008	47.704	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.002	-0.024	50.813	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.062	0.038	47.212	0.045	0.045	0.000	0.000	0.000	0.000
36	A	41	PHE	0	-0.027	0.008	45.933	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.983	0.977	46.252	6.484	6.484	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.909	-0.949	45.976	-7.145	-7.145	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.060	0.020	42.207	-0.189	-0.189	0.000	0.000	0.000	0.000
40	A	45	HIS	0	-0.066	-0.023	41.532	-0.197	-0.197	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.017	0.003	41.518	-0.121	-0.121	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.061	0.049	38.668	-0.230	-0.230	0.000	0.000	0.000	0.000
43	A	48	PHE	0	-0.032	-0.042	37.014	-0.262	-0.262	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.823	-0.897	36.194	-8.775	-8.775	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.926	-0.959	36.042	-8.111	-8.111	0.000	0.000	0.000	0.000
46	A	51	GLN	0	0.043	0.033	33.751	-0.378	-0.378	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.037	0.022	32.111	-0.382	-0.382	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.046	-0.043	31.316	-0.338	-0.338	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.820	-0.875	30.784	-9.780	-9.780	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.027	-0.018	26.696	-0.398	-0.398	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.031	-0.021	26.611	-0.471	-0.471	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.009	0.005	26.712	-0.312	-0.312	0.000	0.000	0.000	0.000
53	A	58	MET	0	-0.008	0.004	23.125	-0.484	-0.484	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.034	-0.011	21.952	-0.723	-0.723	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.904	-0.947	21.291	-13.320	-13.320	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.770	-0.850	20.897	-13.447	-13.447	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.029	-0.014	17.611	-0.790	-0.790	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.003	-0.002	16.410	-1.283	-1.283	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.898	-0.964	16.613	-14.599	-14.599	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.825	0.883	14.028	18.128	18.128	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.027	-0.026	12.331	-1.662	-1.662	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.036	-0.017	12.174	-1.354	-1.354	0.000	0.000	0.000	0.000
63	A	68	MET	0	-0.082	-0.031	14.463	-0.082	-0.082	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.048	-0.019	9.560	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.950	-0.963	9.217	-24.071	-24.071	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.011	-0.001	9.704	-1.580	-1.580	0.000	0.000	0.000	0.000
67	A	72	GLN	0	-0.025	-0.022	10.253	1.895	1.895	0.000	0.000	0.000	0.000
68	A	73	PRO	0	0.004	0.021	12.341	-1.955	-1.955	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.018	-0.014	15.020	-0.418	-0.418	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.025	0.019	17.318	0.584	0.584	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.861	-0.936	20.301	-14.217	-14.217	0.000	0.000	0.000	0.000
72	A	77	PRO	0	-0.010	-0.024	22.282	-0.178	-0.178	0.000	0.000	0.000	0.000
73	A	78	ALA	0	-0.020	-0.007	24.235	0.131	0.131	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.817	-0.907	18.895	-16.345	-16.345	0.000	0.000	0.000	0.000
75	A	80	TYR	0	0.009	0.007	20.356	-0.569	-0.569	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.006	-0.014	21.593	-0.169	-0.169	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.753	0.879	19.399	14.927	14.927	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.039	-0.008	15.678	-0.741	-0.741	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.004	0.005	17.810	-0.591	-0.591	0.000	0.000	0.000	0.000
80	A	85	THR	0	-0.069	-0.070	18.293	0.093	0.093	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.049	-0.010	21.163	0.608	0.608	0.000	0.000	0.000	0.000
82	A	87	THR	0	-0.015	-0.006	24.620	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.005	0.006	26.281	0.299	0.299	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.023	-0.038	28.973	0.365	0.365	0.000	0.000	0.000	0.000
85	A	90	SER	0	0.004	-0.004	32.628	0.254	0.254	0.000	0.000	0.000	0.000
86	A	91	GLY	0	-0.010	-0.008	34.768	0.158	0.158	0.000	0.000	0.000	0.000
87	A	92	GLN	0	0.012	-0.005	38.593	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.004	0.008	36.480	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.001	-0.025	41.232	0.131	0.131	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.038	0.009	41.693	-0.196	-0.196	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.861	0.922	41.376	7.487	7.487	0.000	0.000	0.000	0.000
92	A	97	GLN	0	0.081	0.053	38.907	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	98	MET	0	-0.048	0.001	37.205	-0.272	-0.272	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.036	0.026	36.249	-0.279	-0.279	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.833	-0.910	36.042	-8.266	-8.266	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.779	-0.829	32.216	-9.960	-9.960	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.008	0.007	31.697	-0.429	-0.429	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.042	-0.023	31.447	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.012	0.009	30.468	-0.323	-0.323	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.037	0.010	27.317	-0.772	-0.772	0.000	0.000	0.000	0.000
101	A	106	HIS	1	0.843	0.908	26.508	10.347	10.347	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.828	-0.896	26.922	-10.370	-10.370	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.015	0.018	21.780	-0.242	-0.242	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.029	0.005	22.145	-0.479	-0.479	0.000	0.000	0.000	0.000
105	A	110	ILE	0	-0.038	-0.022	22.406	-0.348	-0.348	0.000	0.000	0.000	0.000
106	A	111	THR	0	-0.048	-0.018	21.143	-0.108	-0.108	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.780	-0.848	18.177	-17.506	-17.506	0.000	0.000	0.000	0.000
108	A	113	MET	0	0.036	0.021	18.059	-0.451	-0.451	0.000	0.000	0.000	0.000
109	A	114	HIS	0	-0.086	-0.051	19.372	0.113	0.113	0.000	0.000	0.000	0.000
110	A	115	GLN	0	-0.025	-0.008	16.045	-0.831	-0.831	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.759	-0.871	14.184	-23.030	-23.030	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.007	-0.001	14.628	-0.993	-0.993	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.916	-0.931	15.516	-17.588	-17.588	0.000	0.000	0.000	0.000
114	A	119	ILE	0	-0.017	-0.010	9.749	-1.337	-1.337	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.039	-0.025	11.057	-1.990	-1.990	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.032	-0.028	12.498	0.086	0.086	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.962	-0.979	11.394	-22.933	-22.933	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.099	-0.053	8.155	-1.307	-1.307	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.017	-0.003	9.563	-0.295	-0.295	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.784	-0.847	10.773	-20.224	-20.224	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.044	-0.008	12.744	0.513	0.513	0.000	0.000	0.000	0.000
122	A	127	GLY	0	-0.012	0.009	15.728	0.847	0.847	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.026	-0.041	12.837	1.020	1.020	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.029	0.023	15.536	0.435	0.435	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.953	-0.958	17.237	-12.544	-12.544	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.001	0.010	17.480	0.546	0.546	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.027	-0.013	13.900	1.062	1.062	0.000	0.000	0.000	0.000
128	A	133	THR	0	0.013	-0.007	20.126	0.734	0.734	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.779	0.865	22.749	13.423	13.423	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.007	-0.005	21.369	0.611	0.611	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.022	0.003	23.394	0.565	0.565	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.033	-0.023	25.273	0.833	0.833	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.030	-0.002	27.907	0.606	0.606	0.000	0.000	0.000	0.000
134	A	139	HIS	0	0.068	0.031	24.563	0.782	0.782	0.000	0.000	0.000	0.000
135	A	140	GLN	0	-0.014	-0.012	28.034	0.463	0.463	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.857	0.909	30.876	9.733	9.733	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.044	-0.046	30.755	0.161	0.161	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.838	0.893	30.640	10.262	10.262	0.000	0.000	0.000	0.000
139	A	144	TRP	0	-0.084	-0.042	33.441	0.120	0.120	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.033	0.003	36.418	0.219	0.219	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.023	-0.010	34.259	0.218	0.218	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.915	0.950	34.871	9.081	9.081	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.849	-0.911	38.826	-7.538	-7.538	0.000	0.000	0.000	0.000
144	A	149	PHE	0	-0.027	-0.016	41.181	0.203	0.203	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.108	-0.048	38.971	0.090	0.090	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.019	0.008	42.923	0.045	0.045	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.911	0.934	45.202	6.729	6.729	0.000	0.000	0.000	0.000
148	A	153	GLY	0	-0.012	0.001	48.836	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.767	-0.841	50.706	-6.244	-6.244	0.000	0.000	0.000	0.000
150	A	155	GLY	0	-0.031	-0.020	52.567	0.095	0.095	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.114	-0.058	54.632	0.147	0.147	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.099	-0.062	51.574	0.081	0.081	0.000	0.000	0.000	0.000
153	A	158	SER	-1	-0.911	-0.963	50.306	-6.261	-6.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)