FMO DATABASE

FMODB ID: 3JQ8L

Calculation Name: 1T5Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T5Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y221

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1715122.079609
FMO2-HF: Nuclear repulsion	1647409.618409
FMO2-HF: Total energy	-67712.4612
FMO2-MP2: Total energy	-67908.40303

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.
-21.2	-10.848	19.368	-9.337	-20.382	-0.059

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 : -0.038 / q_NPA : -0.026

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	PRO	0	0.050	0.011	3.888	-1.374	0.033	-0.014	-0.648	-0.744	0.002
4	A	4	LEU	0	-0.011	0.002	6.569	0.227	0.227	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.012	-0.012	8.767	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.892	-0.948	11.827	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.772	-0.871	15.180	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.747	-0.816	9.760	0.205	0.205	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.025	-0.032	12.521	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.807	0.880	13.654	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.006	0.010	15.833	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.029	-0.015	11.841	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.017	0.005	15.022	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.847	-0.922	17.244	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.811	0.919	17.664	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.021	-0.011	13.600	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.072	0.052	18.243	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.870	0.939	21.397	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.078	-0.044	20.579	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.038	-0.014	17.849	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.011	0.023	22.149	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.921	-0.962	22.133	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.007	0.000	21.202	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.001	0.004	13.887	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.024	0.000	16.285	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.017	0.016	18.028	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.031	13.586	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.028	0.004	12.666	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.879	-0.945	14.170	-0.285	-0.285	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.866	0.950	14.390	0.284	0.284	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.021	0.009	16.756	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.858	-0.910	14.770	-0.383	-0.383	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.052	-0.036	14.989	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.053	0.029	12.700	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.108	-0.058	9.116	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.079	-0.028	6.720	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.037	-0.008	6.644	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.845	0.929	2.227	0.526	1.064	2.216	-0.732	-2.022	0.004
39	A	39	LEU	0	-0.018	-0.003	3.798	0.614	1.575	0.031	-0.309	-0.683	-0.001
40	A	40	HIS	0	0.061	0.012	1.999	-11.589	-9.651	9.712	-4.909	-6.742	-0.050
41	A	41	ASN	0	-0.010	-0.016	3.523	0.426	0.686	0.019	-0.058	-0.220	0.000
42	A	42	ASP	-1	-0.843	-0.915	6.455	0.451	0.451	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.857	0.928	7.227	-0.882	-0.882	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.016	-0.002	6.378	0.429	0.429	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.002	-0.013	3.223	-1.110	0.084	0.149	-0.275	-1.068	-0.001
46	A	46	TYR	0	-0.023	-0.018	5.062	-0.322	-0.287	-0.001	-0.003	-0.031	0.000
47	A	47	VAL	0	0.051	0.000	2.744	-0.731	-0.217	0.283	-0.118	-0.679	0.000
48	A	48	SER	0	0.092	0.058	5.661	0.122	0.122	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.812	-0.926	7.132	-1.065	-1.065	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.870	0.930	8.981	0.428	0.428	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.036	0.015	5.402	0.035	0.035	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.022	-0.002	2.562	-1.645	-1.250	2.218	-0.520	-2.093	-0.003
53	A	53	LYS	1	0.895	0.967	5.929	0.588	0.588	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.018	-0.005	8.188	0.210	0.210	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.064	0.032	5.519	-0.094	-0.094	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.029	-0.017	7.102	0.170	0.170	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.018	-0.008	9.216	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.017	0.011	6.671	0.067	0.067	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.011	-0.001	7.510	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.012	0.017	3.799	0.106	0.241	0.001	-0.033	-0.102	0.000
61	A	61	ASP	-1	-0.922	-0.978	3.926	-0.749	-0.410	0.002	-0.082	-0.259	0.000
62	A	62	LYS	1	0.969	0.970	6.526	0.435	0.435	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.003	-0.005	2.397	-1.494	0.008	1.173	-0.496	-2.179	0.000
64	A	64	VAL	0	-0.011	-0.007	2.700	-3.437	-2.313	3.570	-1.446	-3.249	-0.010
65	A	65	SER	0	-0.036	-0.011	3.691	-0.104	-0.227	0.010	0.306	-0.194	0.000
66	A	66	LEU	0	-0.033	-0.008	5.029	0.089	0.089	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.001	0.018	3.936	-0.335	-0.246	0.000	-0.013	-0.075	0.000
68	A	68	THR	0	-0.022	-0.002	4.925	0.448	0.492	-0.001	-0.001	-0.042	0.000
69	A	69	CYS	0	-0.072	-0.005	7.192	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.076	0.027	8.231	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.007	10.446	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.877	0.946	10.644	-0.177	-0.177	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.030	0.020	9.850	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.046	-0.016	12.986	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	LYS	1	1.069	1.022	15.401	-0.194	-0.194	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.074	-0.036	17.122	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.028	0.018	14.014	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.990	1.001	16.715	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.055	0.029	11.448	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.810	0.898	15.633	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.042	0.020	14.719	0.037	0.037	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.015	-0.014	12.077	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.072	0.028	15.393	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.019	-0.012	11.720	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.008	0.005	13.174	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.042	-0.018	14.018	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.878	-0.935	16.102	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.040	-0.023	11.090	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	-0.022	15.587	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.037	0.027	18.055	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.021	-0.013	19.575	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.006	0.004	17.993	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.016	0.028	22.251	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.955	0.973	23.924	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.027	-0.018	27.298	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.890	0.951	25.512	0.046	0.046	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.012	0.002	29.124	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.052	-0.029	30.165	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.008	-0.015	30.582	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.930	33.890	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.090	0.034	35.237	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.008	0.016	35.494	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.017	-0.016	34.290	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.875	-0.950	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.014	0.014	30.850	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.014	0.001	31.831	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.022	-0.008	25.329	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.026	-0.004	26.202	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.039	-0.013	27.385	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.028	0.014	27.316	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.081	-0.035	28.226	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.031	-0.026	30.561	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.017	0.010	31.416	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.032	0.010	34.093	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.822	0.917	37.824	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.021	-0.013	40.020	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.013	0.007	37.466	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.003	0.006	34.985	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.034	-0.026	36.209	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.933	0.973	33.699	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.004	0.014	33.342	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.021	0.005	31.180	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.849	-0.924	33.986	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.021	-0.015	35.045	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.010	0.008	31.605	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.034	0.002	33.161	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.015	0.004	33.283	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.030	-0.030	30.667	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.058	-0.010	26.684	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.002	0.003	25.092	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.019	-0.024	26.060	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.013	0.005	22.314	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.020	-0.025	24.960	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.045	0.026	24.810	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.103	0.060	28.311	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.043	-0.044	30.779	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.031	-0.012	31.570	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.904	-0.933	29.807	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.020	0.022	26.123	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.003	-0.017	22.088	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.019	0.019	23.842	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.048	0.005	21.928	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.090	-0.018	17.691	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.072	0.015	23.117	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.080	-0.021	26.258	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.029	0.033	28.476	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.021	-0.012	31.869	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.862	0.918	34.587	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.014	-0.013	35.842	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.025	0.004	36.433	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.014	0.007	37.992	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.820	-0.905	40.335	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.056	-0.021	37.724	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.974	0.988	40.463	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.952	0.973	43.517	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.034	0.000	41.112	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.777	-0.889	44.534	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.022	-0.010	43.408	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	MET	0	0.031	0.015	42.185	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.024	0.001	41.296	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.009	0.012	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.000	-0.016	35.346	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.006	0.002	29.565	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.006	0.011	29.700	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.004	-0.008	24.434	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.055	-0.012	19.416	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.027	-0.028	19.926	0.017	0.017	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.765	-0.859	22.014	0.045	0.045	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.032	-0.010	19.498	0.013	0.013	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.044	0.021	21.476	-0.003	-0.003	0.000	0.000	0.000	0.000

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