FMO DATABASE

FMODB ID: LNJ99

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	OptAll
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	-1717614.18888
FMO2-HF: Nuclear repulsion	1649901.01476
FMO2-HF: Total energy	-67713.17412
FMO2-MP2: Total energy	-67909.120358

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.
-24.858	-16.265	24.054	-10.122	-22.525	-0.071

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 : -0.047 / q_NPA : -0.031

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	0.053	0.009	3.882	-1.618	-0.194	-0.007	-0.673	-0.744	0.003
4	A	4	LEU	0	-0.033	-0.004	6.372	0.259	0.259	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.024	-0.012	8.621	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.888	-0.939	11.977	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.762	-0.862	15.192	0.100	0.100	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.735	-0.810	9.559	0.234	0.234	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.021	-0.030	12.180	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.803	0.872	13.355	-0.076	-0.076	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.017	-0.003	15.728	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.043	-0.023	11.492	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.034	0.017	14.636	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.851	-0.917	17.032	0.054	0.054	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.787	0.902	17.298	-0.136	-0.136	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.035	0.001	13.189	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.051	0.031	17.840	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.878	0.939	21.056	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.063	-0.030	20.156	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.047	-0.016	17.665	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.025	0.032	21.958	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.881	-0.954	21.297	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.015	-0.010	21.009	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.018	-0.004	13.652	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.029	0.002	15.902	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.009	0.018	17.325	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.021	13.106	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.005	0.023	12.647	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.863	-0.941	13.857	-0.334	-0.334	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.860	0.937	14.009	0.298	0.298	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.012	0.013	16.562	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.843	-0.905	14.462	-0.406	-0.406	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.049	-0.036	14.896	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.029	0.020	12.734	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.123	-0.077	8.779	-0.192	-0.192	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.082	-0.029	6.437	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.032	-0.001	6.392	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.817	0.890	2.479	0.255	1.392	1.254	-0.485	-1.906	0.000
39	A	39	LEU	0	-0.037	-0.010	3.283	0.478	1.749	0.091	-0.503	-0.859	-0.002
40	A	40	HIS	0	0.065	0.026	1.997	-13.693	-13.613	14.012	-5.948	-8.143	-0.058
41	A	41	ASN	0	-0.022	-0.026	3.285	0.599	0.734	0.054	0.085	-0.274	0.001
42	A	42	ASP	-1	-0.849	-0.924	6.400	0.569	0.569	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.884	0.944	7.112	-1.092	-1.092	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.012	0.001	6.174	0.408	0.408	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.019	-0.024	3.083	-1.181	0.152	0.296	-0.325	-1.304	-0.001
46	A	46	TYR	0	-0.014	-0.016	4.573	-0.510	-0.441	-0.001	-0.010	-0.058	0.000
47	A	47	VAL	0	0.053	0.010	2.653	-0.617	-0.143	0.302	-0.114	-0.663	0.000
48	A	48	SER	0	0.096	0.054	5.595	0.114	0.114	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.761	-0.881	7.259	-1.440	-1.440	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.837	0.909	8.823	0.458	0.458	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.025	0.018	5.321	0.079	0.079	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.018	-0.001	2.614	-1.646	-1.048	1.585	-0.419	-1.764	-0.002
53	A	53	LYS	1	0.929	0.970	6.052	0.699	0.699	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.020	0.018	8.446	0.212	0.212	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.038	0.013	5.567	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.033	-0.019	7.033	0.214	0.214	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.044	-0.016	9.247	0.063	0.063	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.026	0.022	6.955	0.075	0.075	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.014	-0.022	7.437	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.009	0.011	4.090	0.203	0.296	-0.001	-0.017	-0.075	0.000
61	A	61	ASP	-1	-0.771	-0.866	4.084	-1.043	-0.823	0.000	-0.045	-0.176	0.000
62	A	62	LYS	1	0.859	0.907	6.674	0.478	0.478	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.017	0.011	2.676	-1.418	0.084	0.494	-0.374	-1.621	0.000
64	A	64	VAL	0	-0.019	-0.021	2.517	-4.254	-3.350	5.966	-2.373	-4.497	-0.012
65	A	65	SER	0	-0.078	-0.048	3.543	0.474	-0.334	0.010	1.094	-0.296	0.000
66	A	66	LEU	0	-0.008	0.006	4.880	0.109	0.109	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.004	0.017	3.874	-0.512	-0.414	0.000	-0.014	-0.084	0.000
68	A	68	THR	0	-0.013	0.004	4.875	0.572	0.635	-0.001	-0.001	-0.061	0.000
69	A	69	CYS	0	-0.067	-0.008	7.154	0.023	0.023	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.082	0.039	8.119	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.040	0.007	10.245	-0.116	-0.116	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.878	0.946	10.269	-0.191	-0.191	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.027	0.022	9.702	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.036	-0.012	12.914	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	LYS	1	1.009	0.988	15.589	-0.222	-0.222	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.030	-0.019	17.017	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.009	0.020	13.955	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.989	0.989	16.744	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.040	0.042	11.038	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.807	0.890	14.987	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.031	0.020	14.137	0.054	0.054	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.017	-0.007	11.719	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.069	0.024	15.382	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.004	-0.019	11.734	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.012	0.012	13.032	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.039	-0.016	13.899	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.885	-0.942	15.938	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.022	-0.013	11.012	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.012	15.297	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.021	0.008	17.784	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.040	-0.022	19.060	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.027	0.019	17.392	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.007	0.019	21.930	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.965	0.983	23.376	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.045	-0.024	26.672	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.882	0.948	24.900	0.028	0.028	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.001	-0.009	28.596	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.030	-0.024	29.734	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.024	-0.020	30.415	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.919	33.708	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.088	0.035	34.968	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.012	0.021	35.154	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.019	-0.017	34.305	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.860	-0.945	30.245	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.014	0.002	30.567	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.010	0.010	31.671	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.015	-0.008	25.032	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.042	-0.020	25.830	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.018	-0.011	27.891	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.017	0.018	26.996	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.088	-0.038	27.993	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.025	-0.029	30.314	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.020	0.016	31.055	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.034	0.019	33.742	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.804	0.899	37.537	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.017	-0.018	39.716	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.012	0.014	37.161	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.003	0.006	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.025	-0.018	35.957	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.919	0.970	32.940	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.017	0.011	32.995	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.031	0.002	30.340	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.776	-0.883	33.293	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.021	-0.017	34.682	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.001	-0.002	31.341	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.021	0.009	32.766	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.003	-0.007	33.039	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.038	-0.033	30.709	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.053	-0.009	26.509	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.005	0.013	24.952	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.024	-0.021	25.813	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.011	0.004	21.755	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.032	-0.020	24.454	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.077	0.044	24.633	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.073	0.045	28.079	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.056	-0.048	30.856	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.003	0.004	31.321	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.905	-0.935	29.997	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.039	0.033	25.989	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.018	-0.025	22.161	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.003	0.004	24.277	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.029	-0.006	21.536	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.056	-0.005	17.358	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.074	0.019	22.813	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.069	-0.031	25.758	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.032	0.028	28.244	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.013	-0.003	31.669	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.828	0.897	34.394	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.012	-0.038	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.018	-0.018	36.587	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.022	0.019	37.884	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.760	-0.861	39.545	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.027	-0.001	37.074	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.966	0.984	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.922	0.964	42.865	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.043	-0.003	40.763	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.778	-0.888	44.126	0.022	0.022	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.029	-0.018	43.379	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	MET	0	0.018	0.007	42.349	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.026	0.032	40.996	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.001	0.007	34.569	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.023	-0.028	35.194	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.021	-0.003	29.338	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.027	0.016	29.477	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.012	-0.005	24.168	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.046	-0.016	19.096	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.034	-0.023	19.794	0.025	0.025	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.751	-0.848	21.825	0.079	0.079	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.013	-0.012	19.873	0.018	0.018	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.035	0.006	22.013	-0.001	-0.001	0.000	0.000	0.000	0.000

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