FMO DATABASE

FMODB ID: JQ379

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1714410.745335
FMO2-HF: Nuclear repulsion	1646699.23265
FMO2-HF: Total energy	-67711.512685
FMO2-MP2: Total energy	-67907.549481

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.
-18.221	-4.413	15.102	-8.762	-20.145	-0.052

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 : 0.012 / q_NPA : 0.006

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	0.023	0.003	3.868	-0.338	1.578	-0.020	-0.947	-0.949	0.004
4	A	4	LEU	0	0.007	0.003	6.639	-0.030	-0.030	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.002	0.009	8.722	-0.108	-0.108	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.898	-0.956	11.998	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.769	-0.880	15.132	0.071	0.071	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.828	-0.911	9.985	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.014	-0.020	12.532	0.085	0.085	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.819	0.895	13.664	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.003	0.014	15.652	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.043	-0.024	11.886	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.020	0.009	15.066	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.923	17.311	0.081	0.081	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.801	0.906	17.651	-0.255	-0.255	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.029	-0.002	13.534	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.072	0.050	18.148	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.859	0.935	21.284	-0.166	-0.166	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.070	-0.035	20.496	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.034	-0.013	17.671	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.003	0.018	22.064	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.919	-0.960	22.009	0.044	0.044	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.032	0.014	21.084	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.002	0.007	13.905	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.016	-0.002	16.153	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.032	0.021	17.888	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.090	-0.044	13.505	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.047	0.008	12.590	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.854	-0.933	14.027	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.891	0.970	14.521	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.002	0.000	16.660	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.892	-0.948	14.998	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.075	-0.050	14.979	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.056	0.034	12.376	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.080	-0.030	9.072	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.058	-0.021	7.133	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.038	-0.002	6.477	0.067	0.067	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.893	0.955	2.312	-0.715	0.244	2.065	-0.852	-2.172	0.004
39	A	39	LEU	0	0.009	0.017	3.792	1.028	2.054	0.047	-0.330	-0.743	-0.001
40	A	40	HIS	0	0.060	0.008	2.161	-7.491	-3.998	6.865	-4.079	-6.279	-0.043
41	A	41	ASN	0	-0.007	-0.015	3.429	0.327	0.547	0.017	-0.007	-0.230	0.000
42	A	42	ASP	-1	-0.828	-0.928	6.346	0.459	0.459	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.854	0.935	7.175	-1.789	-1.789	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.017	0.005	6.345	0.790	0.790	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.005	-0.013	3.148	-1.559	-0.188	0.371	-0.357	-1.385	-0.002
46	A	46	TYR	0	-0.032	-0.037	4.967	-0.304	-0.254	-0.001	-0.005	-0.044	0.000
47	A	47	VAL	0	0.047	0.000	2.951	-0.649	-0.144	0.099	-0.102	-0.502	0.000
48	A	48	SER	0	0.085	0.052	5.584	0.055	0.055	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.886	-0.972	7.239	-0.606	-0.606	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.927	0.962	9.095	0.170	0.170	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.043	0.021	5.492	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.029	-0.003	2.415	-1.114	-0.696	1.904	-0.417	-1.905	-0.002
53	A	53	LYS	1	0.895	0.968	5.938	0.355	0.355	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.025	-0.008	8.120	0.122	0.122	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.070	0.037	5.670	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.020	-0.014	7.252	0.108	0.108	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.016	-0.006	9.297	0.047	0.047	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.022	0.012	6.965	0.115	0.115	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.009	-0.012	7.807	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.015	0.013	4.015	0.119	0.223	0.000	-0.023	-0.081	0.000
61	A	61	ASP	-1	-0.914	-0.974	3.923	0.205	0.544	0.002	-0.088	-0.252	0.000
62	A	62	LYS	1	0.957	0.967	6.448	0.136	0.136	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.001	-0.004	2.247	-1.311	-0.158	1.940	-0.576	-2.516	0.001
64	A	64	VAL	0	-0.008	-0.003	2.641	-4.146	-1.992	1.809	-1.180	-2.782	-0.013
65	A	65	SER	0	-0.023	-0.009	3.467	0.141	0.124	0.006	0.213	-0.202	0.000
66	A	66	LEU	0	-0.042	-0.011	4.979	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.009	0.015	4.031	-0.330	-0.251	-0.001	-0.012	-0.067	0.000
68	A	68	THR	0	-0.013	0.001	5.033	0.316	0.354	-0.001	0.000	-0.036	0.000
69	A	69	CYS	0	-0.043	-0.006	7.218	0.201	0.201	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.050	0.025	8.291	-0.291	-0.291	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	-0.003	10.446	-0.192	-0.192	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.910	0.967	10.427	-0.419	-0.419	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.020	0.017	9.619	-0.138	-0.138	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.044	-0.009	13.023	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	LYS	1	1.072	1.023	15.396	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.082	-0.052	17.080	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.051	0.043	14.279	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.941	0.991	16.765	-0.225	-0.225	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.079	0.030	11.418	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.899	0.946	15.674	-0.380	-0.380	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.030	0.008	14.710	0.086	0.086	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.022	-0.019	12.712	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.091	0.036	15.426	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.031	-0.020	11.773	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.004	0.001	13.209	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.044	-0.012	14.041	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.862	-0.933	16.237	0.174	0.174	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.047	-0.023	11.659	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.023	15.626	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.038	0.025	18.025	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.040	-0.020	19.554	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.017	-0.010	17.953	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.026	0.025	22.193	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.946	0.972	23.873	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.018	-0.016	27.247	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.903	0.957	26.009	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.013	0.015	29.107	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.052	-0.023	30.181	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.004	-0.012	30.557	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.946	0.963	33.932	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.076	0.029	35.305	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.015	0.017	35.581	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.017	-0.012	34.280	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.888	-0.958	30.257	0.122	0.122	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.024	0.016	30.937	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.001	-0.008	31.928	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.030	-0.008	25.519	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.022	-0.009	26.281	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.044	-0.006	27.492	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.020	0.006	27.391	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.046	-0.014	28.302	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.031	-0.027	30.614	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.018	0.007	31.516	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.016	-0.002	34.129	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.864	0.967	37.856	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.042	-0.027	40.041	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.007	-0.011	37.515	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.005	0.001	35.198	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.029	-0.018	36.240	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.943	0.971	34.008	-0.069	-0.069	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.003	0.011	33.128	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.023	0.012	31.084	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.868	-0.923	33.951	0.049	0.049	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.016	-0.019	34.984	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.007	-0.001	31.673	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.036	0.004	33.086	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.001	-0.015	33.225	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.019	-0.019	30.663	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.056	-0.008	26.528	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.017	-0.004	25.038	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.005	-0.014	26.011	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.020	0.006	22.365	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.017	-0.027	24.957	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.037	0.015	24.688	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.114	0.066	28.350	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.039	-0.044	30.839	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.035	-0.012	31.568	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.917	-0.952	29.575	0.080	0.080	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.016	0.023	26.205	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.003	-0.019	22.209	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.016	0.020	23.914	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.054	0.011	21.973	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.090	-0.017	17.575	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.076	0.013	23.128	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.091	-0.022	26.238	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.033	0.033	28.453	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.022	-0.012	31.843	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.920	0.959	34.565	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.018	0.001	35.806	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.007	0.002	36.423	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.004	0.001	37.952	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.845	-0.915	40.393	0.054	0.054	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.067	-0.029	37.653	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.947	0.971	40.444	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.961	0.976	43.501	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.030	0.007	41.210	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.788	-0.906	44.527	0.062	0.062	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.004	-0.018	43.468	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	MET	0	0.034	0.008	42.217	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.020	0.002	41.310	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.007	0.007	34.844	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.025	-0.035	35.267	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.004	0.002	29.703	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.001	0.006	29.749	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.002	-0.009	24.751	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.116	-0.045	20.241	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.013	-0.023	19.984	0.026	0.026	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.809	-0.889	22.060	0.218	0.218	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.038	-0.012	19.836	0.032	0.032	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.056	0.027	21.607	-0.020	-0.020	0.000	0.000	0.000	0.000

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