FMO DATABASE

FMODB ID: Q1M8Y

Calculation Name: 1TXJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TXJ

Chain ID: A

ChEMBL ID:

UniProt ID: P84152

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1642943.331244
FMO2-HF: Nuclear repulsion	1578167.622195
FMO2-HF: Total energy	-64775.709049
FMO2-MP2: Total energy	-64963.805895

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: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.
-7.221	-5.867	13.252	-3.342	-11.263	-0.029

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 : 0 / q_Mulliken : -0.056 / q_NPA : -0.021

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	0.030	0.012	3.080	-3.688	-0.039	0.227	-1.701	-2.175	-0.009
4	A	4	TYR	0	-0.077	-0.052	4.874	0.411	0.518	-0.001	-0.008	-0.098	0.000
5	A	5	LYS	1	0.906	0.947	8.544	0.642	0.642	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.730	-0.854	11.374	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.064	-0.044	15.024	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.102	-0.057	17.140	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.017	0.014	17.274	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.024	0.015	14.642	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.743	-0.817	13.325	-0.419	-0.419	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.916	-0.969	7.750	-1.741	-1.741	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.004	-0.006	10.080	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.024	0.002	8.466	0.206	0.206	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.050	0.015	3.021	-0.159	0.383	0.086	-0.168	-0.460	0.000
16	A	16	ASP	-1	-0.781	-0.902	2.623	5.016	2.111	6.455	-0.769	-2.780	-0.001
17	A	17	SER	0	-0.118	-0.062	2.051	-3.903	-4.906	6.338	-0.996	-4.339	-0.018
18	A	18	TYR	0	-0.027	-0.008	3.506	-0.454	-0.823	0.074	0.602	-0.306	0.000
19	A	19	ASN	0	-0.005	-0.003	6.896	0.391	0.391	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.006	0.003	8.732	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.953	-0.978	11.462	0.097	0.097	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.839	-0.929	15.057	0.234	0.234	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.020	0.012	18.127	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.014	-0.012	19.809	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.055	-0.021	20.846	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.052	-0.021	22.093	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.080	0.032	21.840	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.949	-0.977	22.536	0.150	0.150	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.073	-0.047	22.259	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.897	0.951	13.392	-0.391	-0.391	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.920	-0.941	18.473	0.293	0.293	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.006	-0.005	20.005	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.026	-0.010	17.780	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.021	0.013	11.221	0.048	0.048	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.743	-0.835	15.257	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.019	0.018	10.184	0.062	0.062	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.828	0.906	12.822	0.050	0.050	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.015	-0.011	12.633	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.019	-0.022	12.758	0.061	0.061	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.973	0.995	15.337	0.160	0.160	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.907	0.952	9.750	0.770	0.770	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.038	-0.025	16.264	0.039	0.039	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.854	0.923	17.935	0.284	0.284	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.029	0.032	16.568	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.043	-0.003	17.197	0.023	0.023	0.000	0.000	0.000	0.000
46	A	60	GLY	0	0.020	-0.004	29.392	0.002	0.002	0.000	0.000	0.000	0.000
47	A	61	MET	0	-0.043	-0.030	30.448	0.002	0.002	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.019	0.022	27.981	0.000	0.000	0.000	0.000	0.000	0.000
49	A	63	ALA	0	0.000	-0.007	27.396	0.015	0.015	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.906	-0.939	27.057	-0.201	-0.201	0.000	0.000	0.000	0.000
51	A	65	VAL	0	-0.077	-0.053	23.124	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.879	-0.941	21.756	-0.301	-0.301	0.000	0.000	0.000	0.000
53	A	67	GLN	0	-0.041	-0.021	21.037	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	68	VAL	0	0.054	0.039	16.754	0.014	0.014	0.000	0.000	0.000	0.000
55	A	69	ILE	0	0.007	-0.006	15.727	0.004	0.004	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.809	-0.931	11.350	-0.434	-0.434	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.027	0.014	11.332	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	72	VAL	0	-0.013	-0.003	12.422	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.817	-0.910	14.137	-0.620	-0.620	0.000	0.000	0.000	0.000
60	A	74	SER	0	-0.067	-0.041	8.541	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	75	PHE	0	-0.085	-0.046	6.475	-0.081	-0.081	0.000	0.000	0.000	0.000
62	A	76	GLN	0	-0.014	0.022	11.543	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.043	-0.008	13.662	0.051	0.051	0.000	0.000	0.000	0.000
64	A	78	THR	0	0.003	0.000	16.759	0.003	0.003	0.000	0.000	0.000	0.000
65	A	79	SER	0	-0.032	-0.011	20.569	0.014	0.014	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.005	-0.007	22.726	0.005	0.005	0.000	0.000	0.000	0.000
67	A	81	SER	0	-0.002	-0.002	25.537	0.008	0.008	0.000	0.000	0.000	0.000
68	A	82	LEU	0	0.041	0.016	28.276	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	SER	0	0.020	0.016	30.808	0.006	0.006	0.000	0.000	0.000	0.000
70	A	84	LYS	1	1.032	1.022	32.540	0.016	0.016	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.923	0.967	33.403	0.022	0.022	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.881	-0.940	32.462	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	87	TYR	0	0.086	0.043	25.263	0.005	0.005	0.000	0.000	0.000	0.000
74	A	88	SER	0	-0.093	-0.068	30.102	0.006	0.006	0.000	0.000	0.000	0.000
75	A	89	VAL	0	-0.067	-0.043	32.227	0.007	0.007	0.000	0.000	0.000	0.000
76	A	90	TYR	0	0.036	0.010	22.913	0.013	0.013	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.030	0.018	25.111	0.004	0.004	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.905	0.959	28.234	0.017	0.017	0.000	0.000	0.000	0.000
79	A	93	ASN	0	-0.046	-0.039	30.112	0.009	0.009	0.000	0.000	0.000	0.000
80	A	94	TYR	0	0.060	0.049	19.591	0.015	0.015	0.000	0.000	0.000	0.000
81	A	95	MET	0	-0.007	-0.007	25.518	0.011	0.011	0.000	0.000	0.000	0.000
82	A	96	GLN	0	-0.039	-0.017	26.959	0.005	0.005	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.938	0.985	24.061	0.053	0.053	0.000	0.000	0.000	0.000
84	A	98	ILE	0	0.025	0.030	20.886	0.002	0.002	0.000	0.000	0.000	0.000
85	A	99	LEU	0	-0.031	-0.020	24.242	0.013	0.013	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.993	1.001	26.986	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	101	TYR	0	0.030	0.006	18.501	0.016	0.016	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.028	-0.024	21.215	0.010	0.010	0.000	0.000	0.000	0.000
89	A	103	GLU	-1	-0.958	-0.978	24.373	0.076	0.076	0.000	0.000	0.000	0.000
90	A	104	GLU	-1	-0.976	-0.980	26.257	0.065	0.065	0.000	0.000	0.000	0.000
91	A	105	LYS	1	0.873	0.936	20.853	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	106	LYS	1	0.877	0.943	16.562	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	107	PRO	0	0.071	0.029	23.134	0.002	0.002	0.000	0.000	0.000	0.000
94	A	108	ASP	-1	-0.944	-0.965	22.750	0.239	0.239	0.000	0.000	0.000	0.000
95	A	109	ARG	1	0.777	0.846	20.633	-0.236	-0.236	0.000	0.000	0.000	0.000
96	A	110	VAL	0	-0.015	0.007	24.206	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	111	ASP	-1	-0.879	-0.941	27.130	0.105	0.105	0.000	0.000	0.000	0.000
98	A	112	VAL	0	0.001	-0.002	24.150	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	113	PHE	0	0.028	0.023	22.234	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.971	0.990	25.625	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	115	THR	0	-0.065	-0.034	29.172	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	116	LYS	1	0.941	0.945	24.967	-0.151	-0.151	0.000	0.000	0.000	0.000
103	A	117	ALA	0	0.029	0.034	26.026	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	118	GLN	0	-0.041	-0.026	26.982	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	119	PRO	0	-0.030	-0.019	28.700	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	120	LEU	0	0.077	0.064	22.238	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	121	ILE	0	0.030	-0.002	25.354	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	122	LYS	1	0.932	0.967	28.046	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	123	HIS	0	0.006	0.008	26.116	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	124	ILE	0	0.037	0.030	23.707	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	125	LEU	0	-0.053	-0.041	27.838	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	126	THR	0	-0.127	-0.070	31.312	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	127	ASN	0	-0.027	-0.013	29.213	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	128	PHE	0	-0.033	-0.017	29.163	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	129	ASP	-1	-0.916	-0.978	29.602	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	130	ASP	-1	-0.926	-0.939	28.027	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	131	PHE	0	-0.128	-0.064	23.334	0.000	0.000	0.000	0.000	0.000	0.000
118	A	132	GLU	-1	-0.953	-0.950	23.210	-0.140	-0.140	0.000	0.000	0.000	0.000
119	A	133	PHE	0	-0.035	-0.040	22.203	0.010	0.010	0.000	0.000	0.000	0.000
120	A	134	TYR	0	0.006	-0.003	18.379	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	135	MET	0	-0.028	0.023	19.369	0.016	0.016	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.055	0.020	16.246	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.868	-0.940	15.304	-0.501	-0.501	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.065	-0.086	17.407	0.030	0.030	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.097	-0.050	20.022	0.034	0.034	0.000	0.000	0.000	0.000
126	A	140	ASP	-1	-0.814	-0.904	21.353	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	141	MET	0	-0.063	-0.064	22.841	0.004	0.004	0.000	0.000	0.000	0.000
128	A	142	ASP	-1	-0.969	-0.973	24.989	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.099	-0.048	19.872	0.018	0.018	0.000	0.000	0.000	0.000
130	A	144	GLY	0	-0.038	-0.027	18.920	0.017	0.017	0.000	0.000	0.000	0.000
131	A	145	LEU	0	-0.025	0.002	19.430	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	146	THR	0	-0.032	-0.007	15.220	0.019	0.019	0.000	0.000	0.000	0.000
133	A	147	TYR	0	0.002	-0.003	18.003	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.019	0.025	19.013	0.003	0.003	0.000	0.000	0.000	0.000
135	A	149	TYR	0	0.000	-0.040	20.526	0.004	0.004	0.000	0.000	0.000	0.000
136	A	150	TYR	0	0.031	0.016	21.646	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.967	0.994	21.041	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	152	GLY	0	-0.016	-0.012	24.034	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	153	GLU	-1	-0.925	-0.966	26.873	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.843	-0.883	20.262	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	155	VAL	0	0.010	-0.013	21.933	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	156	THR	0	-0.089	-0.050	17.410	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	157	PRO	0	0.042	0.037	18.800	0.018	0.018	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.743	0.870	16.895	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	159	PHE	0	0.037	0.001	14.691	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	160	VAL	0	-0.013	-0.016	15.608	0.044	0.044	0.000	0.000	0.000	0.000
147	A	161	TYR	0	0.031	0.001	11.973	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	162	ILE	0	-0.001	-0.007	16.394	0.039	0.039	0.000	0.000	0.000	0.000
149	A	163	SER	0	0.002	-0.011	15.397	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.766	-0.870	15.975	0.189	0.189	0.000	0.000	0.000	0.000
151	A	165	GLY	0	-0.049	-0.021	17.964	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.033	-0.029	12.440	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	167	TYR	0	-0.139	-0.089	12.328	0.078	0.078	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.889	-0.948	9.172	0.816	0.816	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.858	-0.926	7.938	-0.521	-0.521	0.000	0.000	0.000	0.000
156	A	170	LYS	1	0.912	0.953	4.317	-2.658	-2.537	-0.001	-0.038	-0.083	0.000
157	A	171	PHE	0	0.025	0.023	2.988	-0.139	1.073	0.074	-0.264	-1.022	-0.001

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