FMO DATABASE

FMODB ID: QKM2Y

Calculation Name: 1TQ1-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1TQ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q39129

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	119
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-859064.691647
FMO2-HF: Nuclear repulsion	814654.517701
FMO2-HF: Total energy	-44410.173947
FMO2-MP2: Total energy	-44538.660239

3D Structure

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-51.104	-49.428	-0.024	-0.587	-1.065	-0.002

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.758 / q_NPA : 0.857

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	13	GLU	-1	-0.896	-0.951	3.788	-35.603	-33.927	-0.024	-0.587	-1.065	-0.002
4	A	14	SER	0	-0.024	-0.014	6.815	4.577	4.577	0.000	0.000	0.000	0.000
5	A	15	ARG	1	0.865	0.940	8.861	30.407	30.407	0.000	0.000	0.000	0.000
6	A	16	VAL	0	0.046	0.022	9.120	-0.474	-0.474	0.000	0.000	0.000	0.000
7	A	17	PRO	0	0.000	0.027	11.596	1.109	1.109	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.009	-0.025	15.310	-0.285	-0.285	0.000	0.000	0.000	0.000
9	A	19	SER	0	0.013	0.013	17.345	0.361	0.361	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.001	-0.001	19.927	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	21	SER	0	-0.002	-0.008	22.821	0.237	0.237	0.000	0.000	0.000	0.000
12	A	22	VAL	0	0.041	0.011	25.610	-0.246	-0.246	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.021	-0.009	27.508	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	24	VAL	0	0.032	0.019	22.241	0.103	0.103	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.012	0.001	22.915	-0.329	-0.329	0.000	0.000	0.000	0.000
16	A	26	HIS	0	0.008	0.007	23.986	-0.228	-0.228	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.912	-0.951	23.384	-12.509	-12.509	0.000	0.000	0.000	0.000
18	A	28	LEU	0	-0.020	-0.021	18.220	-0.328	-0.328	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.003	0.002	22.144	-0.311	-0.311	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.028	-0.015	25.109	0.245	0.245	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.071	-0.023	21.198	0.105	0.105	0.000	0.000	0.000	0.000
22	A	32	GLY	0	-0.012	0.004	22.597	-0.318	-0.318	0.000	0.000	0.000	0.000
23	A	33	HIS	0	-0.051	-0.018	18.088	-0.508	-0.508	0.000	0.000	0.000	0.000
24	A	34	ARG	1	0.909	0.956	18.346	17.025	17.025	0.000	0.000	0.000	0.000
25	A	35	TYR	0	0.057	0.020	21.799	-0.352	-0.352	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.012	0.002	23.600	0.422	0.422	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.794	-0.890	25.477	-10.686	-10.686	0.000	0.000	0.000	0.000
28	A	38	VAL	0	-0.004	-0.003	26.801	0.091	0.091	0.000	0.000	0.000	0.000
29	A	39	ARG	1	0.953	1.006	29.803	8.887	8.887	0.000	0.000	0.000	0.000
30	A	40	THR	0	-0.023	-0.037	33.315	0.320	0.320	0.000	0.000	0.000	0.000
31	A	41	PRO	0	-0.006	-0.013	34.335	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.921	-0.962	35.724	-7.843	-7.843	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.825	-0.919	33.183	-9.644	-9.644	0.000	0.000	0.000	0.000
34	A	44	PHE	0	0.049	0.015	32.223	0.027	0.027	0.000	0.000	0.000	0.000
35	A	45	SER	0	-0.056	-0.028	35.652	0.068	0.068	0.000	0.000	0.000	0.000
36	A	46	GLN	0	-0.067	-0.028	38.519	0.328	0.328	0.000	0.000	0.000	0.000
37	A	47	GLY	0	-0.018	0.006	36.570	0.117	0.117	0.000	0.000	0.000	0.000
38	A	48	HIS	0	-0.025	-0.025	31.120	-0.291	-0.291	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.000	-0.012	32.969	0.355	0.355	0.000	0.000	0.000	0.000
40	A	50	CYS	-1	-0.804	-0.818	32.855	-9.505	-9.505	0.000	0.000	0.000	0.000
41	A	51	GLY	0	0.014	0.020	29.757	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	52	ALA	0	-0.049	-0.025	28.661	-0.353	-0.353	0.000	0.000	0.000	0.000
43	A	53	ILE	0	-0.026	-0.003	26.730	0.318	0.318	0.000	0.000	0.000	0.000
44	A	54	ASN	0	-0.028	-0.025	28.057	-0.561	-0.561	0.000	0.000	0.000	0.000
45	A	55	VAL	0	0.012	-0.003	27.155	0.286	0.286	0.000	0.000	0.000	0.000
46	A	56	PRO	0	-0.022	0.006	29.173	-0.198	-0.198	0.000	0.000	0.000	0.000
47	A	57	TYR	0	0.025	0.013	25.199	0.014	0.014	0.000	0.000	0.000	0.000
48	A	58	MET	0	-0.055	-0.020	22.619	-0.484	-0.484	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.037	-0.021	27.210	0.520	0.520	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.926	0.961	28.795	9.244	9.244	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.071	0.023	30.164	0.375	0.375	0.000	0.000	0.000	0.000
52	A	62	ALA	0	-0.013	-0.018	30.293	-0.175	-0.175	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.007	0.002	24.736	-0.236	-0.236	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.025	0.017	25.218	-0.479	-0.479	0.000	0.000	0.000	0.000
55	A	65	MET	0	-0.076	-0.028	26.849	0.325	0.325	0.000	0.000	0.000	0.000
56	A	66	SER	0	0.095	0.052	23.717	-0.261	-0.261	0.000	0.000	0.000	0.000
57	A	67	LYS	1	0.927	0.961	26.787	10.140	10.140	0.000	0.000	0.000	0.000
58	A	68	ASN	0	0.012	-0.003	26.456	-0.530	-0.530	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.056	-0.033	27.851	0.515	0.515	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.803	-0.883	27.382	-11.059	-11.059	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.032	-0.011	24.476	-0.419	-0.419	0.000	0.000	0.000	0.000
62	A	72	LEU	0	-0.024	-0.006	22.122	-0.665	-0.665	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.899	-0.948	20.665	-13.491	-13.491	0.000	0.000	0.000	0.000
64	A	74	GLN	0	-0.013	-0.013	19.761	-0.880	-0.880	0.000	0.000	0.000	0.000
65	A	75	VAL	0	-0.051	-0.002	18.506	-0.793	-0.793	0.000	0.000	0.000	0.000
66	A	76	SER	0	0.037	0.011	16.700	-1.632	-1.632	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.070	-0.041	15.315	-1.701	-1.701	0.000	0.000	0.000	0.000
68	A	78	HIS	0	-0.048	-0.049	10.553	-2.948	-2.948	0.000	0.000	0.000	0.000
69	A	79	PHE	0	-0.039	0.003	12.088	-1.723	-1.723	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.072	0.034	14.669	0.563	0.563	0.000	0.000	0.000	0.000
71	A	81	GLN	0	0.023	-0.019	16.756	0.612	0.612	0.000	0.000	0.000	0.000
72	A	82	SER	0	-0.012	-0.026	18.778	0.912	0.912	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.882	-0.934	14.164	-20.493	-20.493	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.020	-0.009	13.186	-0.592	-0.592	0.000	0.000	0.000	0.000
75	A	85	ILE	0	-0.093	-0.025	15.006	1.032	1.032	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.021	-0.007	18.207	-0.602	-0.602	0.000	0.000	0.000	0.000
77	A	87	VAL	0	0.036	0.006	20.511	0.595	0.595	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.007	0.010	22.853	-0.201	-0.201	0.000	0.000	0.000	0.000
79	A	89	CYS	-1	-0.733	-0.743	25.899	-10.483	-10.483	0.000	0.000	0.000	0.000
80	A	90	GLN	0	0.006	-0.006	28.658	0.257	0.257	0.000	0.000	0.000	0.000
81	A	91	SER	0	-0.095	-0.083	31.441	0.436	0.436	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.066	0.015	29.577	-0.373	-0.373	0.000	0.000	0.000	0.000
83	A	93	GLY	0	-0.012	-0.004	29.010	0.356	0.356	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.884	0.914	29.393	8.493	8.493	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.046	-0.055	28.853	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.011	0.029	24.395	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.937	0.984	24.674	9.494	9.494	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.034	0.027	26.185	-0.160	-0.160	0.000	0.000	0.000	0.000
89	A	99	THR	0	0.015	-0.021	22.635	0.100	0.100	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.035	-0.030	21.475	-0.764	-0.764	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.923	-0.969	22.473	-11.913	-11.913	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.049	-0.025	23.084	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.043	-0.019	15.994	-0.666	-0.666	0.000	0.000	0.000	0.000
94	A	104	HIS	0	-0.015	-0.008	18.669	-1.323	-1.323	0.000	0.000	0.000	0.000
95	A	105	ALA	0	-0.023	0.000	20.544	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.022	0.008	17.245	-0.349	-0.349	0.000	0.000	0.000	0.000
97	A	107	PHE	0	-0.051	-0.023	18.117	0.170	0.170	0.000	0.000	0.000	0.000
98	A	108	THR	0	0.016	-0.011	13.077	-0.407	-0.407	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.017	0.022	12.424	-0.334	-0.334	0.000	0.000	0.000	0.000
100	A	110	VAL	0	-0.036	-0.005	13.374	0.411	0.411	0.000	0.000	0.000	0.000
101	A	111	LYS	1	0.905	0.960	14.458	19.523	19.523	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.771	-0.868	18.305	-14.266	-14.266	0.000	0.000	0.000	0.000
103	A	113	ILE	0	-0.068	-0.055	21.286	0.233	0.233	0.000	0.000	0.000	0.000
104	A	114	VAL	0	-0.035	-0.011	24.492	0.377	0.377	0.000	0.000	0.000	0.000
105	A	115	GLY	0	-0.025	-0.020	27.972	0.203	0.203	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.091	0.036	28.888	-0.373	-0.373	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.020	-0.011	30.557	0.401	0.401	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.057	-0.026	33.879	0.337	0.337	0.000	0.000	0.000	0.000
109	A	119	ALA	0	-0.006	-0.009	32.508	0.252	0.252	0.000	0.000	0.000	0.000
110	A	120	TRP	0	0.016	-0.004	31.423	0.155	0.155	0.000	0.000	0.000	0.000
111	A	121	ALA	0	0.011	0.000	34.773	0.204	0.204	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.849	0.933	36.785	8.644	8.644	0.000	0.000	0.000	0.000
113	A	123	ASN	0	-0.050	-0.026	34.626	0.286	0.286	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.023	0.024	38.787	0.186	0.186	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.018	-0.008	37.316	0.160	0.160	0.000	0.000	0.000	0.000
116	A	126	PRO	0	-0.036	-0.008	36.654	-0.295	-0.295	0.000	0.000	0.000	0.000
117	A	127	THR	0	-0.041	-0.117	35.221	0.311	0.311	0.000	0.000	0.000	0.000
118	A	128	LYS	1	0.803	0.910	35.605	7.732	7.732	0.000	0.000	0.000	0.000
119	A	129	ALA	-1	-0.865	-0.916	37.574	-7.745	-7.745	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)