FMO DATABASE

FMODB ID: QLY1Y

Calculation Name: 1TE4-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TE4

Chain ID: A

ChEMBL ID:

UniProt ID: O26289

Base Structure: SolutionNMR

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	111
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-825583.619473
FMO2-HF: Nuclear repulsion	782060.013211
FMO2-HF: Total energy	-43523.606263
FMO2-MP2: Total energy	-43650.637778

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:MET)

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

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.
-112.727	-107.847	0.129	-2.875	-2.133	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.763 / q_NPA : 0.865

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	ASP	-1	-0.925	-0.955	2.849	-73.672	-69.091	0.123	-2.769	-1.934	-0.025
6	A	6	LYS	1	0.996	0.993	3.403	39.436	39.735	0.006	-0.106	-0.199	0.000
4	A	4	GLU	-1	-0.883	-0.941	5.452	-33.560	-33.560	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.029	-0.004	5.196	0.861	0.861	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.066	-0.032	5.522	1.500	1.500	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.118	0.052	5.164	0.727	0.727	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.933	0.956	8.063	22.930	22.930	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.844	0.939	7.713	30.078	30.078	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.925	-0.967	11.547	-15.618	-15.618	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.067	-0.017	13.869	1.089	1.089	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.022	-0.012	15.189	-0.388	-0.388	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.006	-0.007	17.438	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.030	0.019	16.975	-0.700	-0.700	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.047	0.008	16.945	-0.742	-0.742	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.058	-0.011	18.664	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	18	ARG	1	1.010	0.986	14.578	19.159	19.159	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.016	-0.004	12.594	-1.635	-1.635	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.025	-0.010	12.028	-1.524	-1.524	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.878	-0.932	10.356	-26.417	-26.417	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.834	-0.937	10.025	-24.330	-24.330	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.066	-0.031	12.741	1.162	1.162	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.011	-0.005	15.740	1.106	1.106	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.891	-0.940	16.370	-16.686	-16.686	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.026	-0.025	17.469	0.867	0.867	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	0.006	20.129	0.804	0.804	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.048	0.013	21.496	0.603	0.603	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.968	-0.977	22.745	-11.166	-11.166	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.012	-0.008	24.318	0.632	0.632	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.086	-0.052	26.112	0.518	0.518	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.041	-0.022	28.165	0.418	0.418	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.057	-0.024	29.037	0.247	0.247	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.916	-0.957	30.867	-8.400	-8.400	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.920	-0.944	33.041	-8.785	-8.785	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.022	-0.013	33.203	-0.329	-0.329	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.947	0.969	33.232	8.724	8.724	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.018	-0.006	28.090	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.953	0.975	29.061	8.702	8.702	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.012	0.002	30.277	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.031	-0.024	27.788	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.017	0.012	25.615	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.040	0.010	26.258	-0.311	-0.311	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.077	-0.025	28.637	0.055	0.055	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.043	-0.025	22.326	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.017	0.013	22.957	-0.437	-0.437	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.052	0.025	23.811	-0.349	-0.349	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.048	-0.016	22.843	0.145	0.145	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.021	-0.001	16.537	-0.628	-0.628	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.087	-0.040	20.743	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.793	-0.897	20.193	-15.464	-15.464	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.926	-0.963	22.354	-13.015	-13.015	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.888	0.949	18.127	16.227	16.227	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.017	-0.014	23.734	0.225	0.225	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.016	-0.010	25.302	0.513	0.513	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.874	-0.941	28.171	-10.069	-10.069	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.021	0.000	26.627	0.432	0.432	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.012	0.004	29.312	0.413	0.413	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.013	0.000	32.242	0.356	0.356	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.856	0.945	30.787	10.249	10.249	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.018	0.006	30.545	0.228	0.228	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.068	-0.047	34.995	0.245	0.245	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.910	-0.963	37.580	-7.176	-7.176	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.838	-0.904	36.016	-8.498	-8.498	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.853	-0.908	39.223	-7.118	-7.118	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.007	0.001	37.898	0.075	0.075	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.040	-0.038	38.350	-0.162	-0.162	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.057	-0.015	31.827	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.047	0.020	33.503	-0.203	-0.203	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.855	0.953	34.180	7.495	7.495	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.023	-0.045	36.276	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.015	-0.009	32.646	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.056	0.031	31.813	-0.284	-0.284	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.037	-0.030	32.905	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.911	0.975	31.571	9.497	9.497	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.005	-0.006	29.007	-0.334	-0.334	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.039	-0.007	29.709	-0.288	-0.288	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.925	-0.980	31.628	-8.897	-8.897	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.087	-0.047	27.227	0.268	0.268	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.036	-0.003	26.138	-0.371	-0.371	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.050	0.041	28.236	-0.200	-0.200	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.021	-0.031	30.018	-0.410	-0.410	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.972	-1.010	31.170	-10.286	-10.286	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.921	0.973	27.370	11.435	11.435	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.015	0.016	29.736	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.916	0.978	32.070	9.145	9.145	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.074	0.034	33.362	0.252	0.252	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.018	-0.009	32.584	0.169	0.169	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.059	-0.005	34.718	0.301	0.301	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.880	-0.959	37.689	-8.139	-8.139	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.848	0.914	37.056	8.209	8.209	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.010	-0.002	38.303	0.146	0.146	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.016	-0.019	40.030	0.224	0.224	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.919	-0.938	42.922	-7.327	-7.327	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.041	-0.021	41.817	0.115	0.115	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.021	43.973	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.020	0.004	44.417	0.289	0.289	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.021	-0.004	45.216	-0.121	-0.121	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.027	-0.026	39.762	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.060	0.034	40.996	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.960	0.988	41.721	6.479	6.479	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.921	0.962	43.671	6.980	6.980	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.004	0.012	37.566	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.053	0.025	39.311	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.028	-0.024	40.347	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.021	-0.012	41.085	0.184	0.184	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.010	-0.029	33.537	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.006	-0.006	38.355	-0.118	-0.118	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.997	-0.982	39.742	-7.285	-7.285	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.066	-0.046	36.358	0.047	0.047	0.000	0.000	0.000	0.000
111	A	111	HIS	-1	-0.850	-0.880	34.566	-9.731	-9.731	0.000	0.000	0.000	0.000

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