FMO DATABASE

FMODB ID: R9368

Calculation Name: 5HFT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HFT

Chain ID: B

ChEMBL ID:

UniProt ID: A6T9C8

Base Structure: X-ray

Registration Date: 2023-09-20

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1230282.111127
FMO2-HF: Nuclear repulsion	1173195.740172
FMO2-HF: Total energy	-57086.370956
FMO2-MP2: Total energy	-57253.496995

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(B:342:THR)

Summations of interaction energy for fragment #1(B:342:THR)

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.
-15.791	-7.684	5.179	-4.834	-8.448	0

Interaction energy analysis for fragmet #1(B:342:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.040

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	B	344	TRP	0	-0.009	-0.015	3.505	-0.554	1.162	0.020	-0.692	-1.044	-0.001
4	B	345	MET	0	-0.010	-0.010	5.143	0.399	0.409	-0.001	-0.001	-0.007	0.000
5	B	346	GLY	0	0.029	0.018	8.778	0.052	0.052	0.000	0.000	0.000	0.000
6	B	347	VAL	0	-0.003	-0.011	11.975	0.052	0.052	0.000	0.000	0.000	0.000
7	B	348	VAL	0	0.000	-0.002	15.401	0.005	0.005	0.000	0.000	0.000	0.000
8	B	349	ASP	-1	-0.826	-0.907	18.799	-0.143	-0.143	0.000	0.000	0.000	0.000
9	B	350	ASN	0	-0.011	-0.024	21.962	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	351	SER	0	-0.025	-0.009	25.067	0.006	0.006	0.000	0.000	0.000	0.000
11	B	352	GLY	0	-0.065	-0.031	23.300	0.002	0.002	0.000	0.000	0.000	0.000
12	B	353	LEU	0	-0.027	0.009	19.776	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	354	ALA	0	0.002	-0.004	17.224	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	355	VAL	0	-0.010	-0.009	12.777	0.020	0.020	0.000	0.000	0.000	0.000
15	B	356	SER	0	0.011	0.011	10.092	-0.138	-0.138	0.000	0.000	0.000	0.000
16	B	357	PHE	0	-0.008	0.001	8.578	0.097	0.097	0.000	0.000	0.000	0.000
17	B	358	ILE	0	0.021	0.002	2.494	-0.942	-0.661	0.903	-0.227	-0.956	-0.002
18	B	359	GLN	0	0.011	0.017	3.840	0.306	0.564	0.000	-0.057	-0.201	0.000
19	B	360	SER	0	-0.006	-0.010	2.111	-8.123	-4.485	3.775	-3.444	-3.968	0.004
20	B	361	ILE	0	0.063	0.032	3.429	-2.474	-2.324	0.026	0.053	-0.229	0.000
21	B	362	TYR	0	-0.054	-0.028	4.152	-1.705	-1.403	0.000	-0.045	-0.256	0.000
22	B	363	HIS	1	0.839	0.885	4.979	-3.308	-3.244	-0.001	-0.001	-0.061	0.000
23	B	364	GLU	-1	-0.866	-0.928	6.181	1.674	1.674	0.000	0.000	0.000	0.000
24	B	365	PHE	0	0.024	0.008	7.095	-0.368	-0.368	0.000	0.000	0.000	0.000
25	B	366	GLY	0	0.004	0.009	8.046	-0.291	-0.291	0.000	0.000	0.000	0.000
26	B	367	SER	0	-0.055	-0.043	9.532	-0.321	-0.321	0.000	0.000	0.000	0.000
27	B	368	GLY	0	-0.018	0.009	12.579	-0.195	-0.195	0.000	0.000	0.000	0.000
28	B	369	VAL	0	-0.021	-0.018	14.472	-0.084	-0.084	0.000	0.000	0.000	0.000
29	B	370	VAL	0	0.020	0.003	15.414	0.145	0.145	0.000	0.000	0.000	0.000
30	B	371	LEU	0	-0.024	-0.005	16.805	-0.082	-0.082	0.000	0.000	0.000	0.000
31	B	372	PRO	0	0.020	0.015	19.603	0.006	0.006	0.000	0.000	0.000	0.000
32	B	373	ASP	-1	-0.891	-0.939	22.909	0.385	0.385	0.000	0.000	0.000	0.000
33	B	374	THR	0	-0.054	-0.040	18.632	0.028	0.028	0.000	0.000	0.000	0.000
34	B	375	GLY	0	-0.002	-0.002	17.828	0.003	0.003	0.000	0.000	0.000	0.000
35	B	376	ILE	0	-0.041	-0.015	13.384	0.134	0.134	0.000	0.000	0.000	0.000
36	B	377	VAL	0	0.004	0.008	10.475	-0.067	-0.067	0.000	0.000	0.000	0.000
37	B	378	TRP	0	0.024	0.014	11.828	0.266	0.266	0.000	0.000	0.000	0.000
38	B	379	GLN	0	0.017	0.008	9.105	0.393	0.393	0.000	0.000	0.000	0.000
39	B	380	ASN	0	0.050	0.036	9.568	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	381	ARG	1	0.914	0.951	9.538	-1.186	-1.186	0.000	0.000	0.000	0.000
41	B	382	GLY	0	0.038	0.025	11.772	-0.155	-0.155	0.000	0.000	0.000	0.000
42	B	383	ALA	0	0.030	0.015	11.364	-0.079	-0.079	0.000	0.000	0.000	0.000
43	B	384	ALA	0	-0.080	-0.033	12.057	-0.087	-0.087	0.000	0.000	0.000	0.000
44	B	385	PHE	0	-0.057	-0.029	13.654	-0.063	-0.063	0.000	0.000	0.000	0.000
45	B	386	SER	0	0.027	0.012	17.363	0.003	0.003	0.000	0.000	0.000	0.000
46	B	387	LEU	0	-0.019	-0.010	20.133	0.024	0.024	0.000	0.000	0.000	0.000
47	B	388	ASP	-1	-0.959	-0.966	23.644	0.113	0.113	0.000	0.000	0.000	0.000
48	B	397	PRO	0	0.068	0.004	23.181	0.015	0.015	0.000	0.000	0.000	0.000
49	B	398	GLY	0	-0.004	0.014	21.962	-0.027	-0.027	0.000	0.000	0.000	0.000
50	B	399	LYS	1	0.945	0.983	19.694	-0.257	-0.257	0.000	0.000	0.000	0.000
51	B	400	GLN	0	0.003	-0.001	16.378	0.102	0.102	0.000	0.000	0.000	0.000
52	B	401	PRO	0	-0.030	-0.026	12.798	-0.036	-0.036	0.000	0.000	0.000	0.000
53	B	402	PHE	0	-0.008	0.012	14.266	-0.035	-0.035	0.000	0.000	0.000	0.000
54	B	403	HIS	0	0.081	0.035	8.744	0.144	0.144	0.000	0.000	0.000	0.000
55	B	404	THR	0	0.032	0.009	9.275	-0.011	-0.011	0.000	0.000	0.000	0.000
56	B	405	LEU	0	-0.046	-0.017	2.776	-0.602	-0.005	0.283	-0.133	-0.748	0.000
57	B	406	ASN	0	-0.039	-0.024	5.975	0.143	0.143	0.000	0.000	0.000	0.000
58	B	407	PRO	0	0.016	0.010	7.588	-0.293	-0.293	0.000	0.000	0.000	0.000
59	B	408	ALA	0	0.032	0.036	8.758	0.139	0.139	0.000	0.000	0.000	0.000
60	B	409	ALA	0	0.008	-0.022	11.801	-0.027	-0.027	0.000	0.000	0.000	0.000
61	B	410	ALA	0	-0.006	0.008	15.028	0.031	0.031	0.000	0.000	0.000	0.000
62	B	411	ARG	1	0.880	0.937	18.529	0.220	0.220	0.000	0.000	0.000	0.000
63	B	412	LEU	0	0.013	0.003	21.313	0.005	0.005	0.000	0.000	0.000	0.000
64	B	413	ASN	0	0.048	0.016	24.656	0.019	0.019	0.000	0.000	0.000	0.000
65	B	414	ASP	-1	-0.858	-0.925	27.361	-0.249	-0.249	0.000	0.000	0.000	0.000
66	B	415	GLY	0	0.013	-0.015	27.560	0.008	0.008	0.000	0.000	0.000	0.000
67	B	416	ARG	1	0.849	0.934	22.963	0.313	0.313	0.000	0.000	0.000	0.000
68	B	417	VAL	0	-0.020	-0.003	19.267	0.002	0.002	0.000	0.000	0.000	0.000
69	B	418	MET	0	-0.010	0.008	15.912	0.008	0.008	0.000	0.000	0.000	0.000
70	B	419	VAL	0	-0.009	0.010	12.791	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	420	TYR	0	0.002	-0.008	11.468	0.003	0.003	0.000	0.000	0.000	0.000
72	B	421	GLY	0	0.043	0.013	7.444	0.062	0.062	0.000	0.000	0.000	0.000
73	B	422	SER	0	-0.005	0.001	6.842	0.095	0.095	0.000	0.000	0.000	0.000
74	B	423	MET	0	-0.049	-0.020	2.755	-1.658	-0.819	0.173	-0.240	-0.772	-0.001
75	B	424	GLY	0	0.043	0.015	3.726	0.636	0.844	0.002	-0.047	-0.163	0.000
76	B	425	GLY	0	0.015	-0.003	5.214	0.258	0.302	-0.001	0.000	-0.043	0.000
77	B	426	ASP	-1	-0.928	-0.962	7.396	-0.743	-0.743	0.000	0.000	0.000	0.000
78	B	427	GLY	0	0.046	-0.018	8.887	0.165	0.165	0.000	0.000	0.000	0.000
79	B	428	GLN	0	-0.085	-0.031	5.562	0.647	0.647	0.000	0.000	0.000	0.000
80	B	429	PRO	0	0.039	0.030	10.176	0.004	0.004	0.000	0.000	0.000	0.000
81	B	430	GLN	0	0.031	0.010	12.599	0.106	0.106	0.000	0.000	0.000	0.000
82	B	431	THR	0	0.002	0.004	10.961	0.144	0.144	0.000	0.000	0.000	0.000
83	B	432	GLN	0	0.027	0.014	11.999	0.053	0.053	0.000	0.000	0.000	0.000
84	B	433	ALA	0	-0.005	0.009	13.627	0.089	0.089	0.000	0.000	0.000	0.000
85	B	434	ALA	0	0.007	0.007	16.398	0.058	0.058	0.000	0.000	0.000	0.000
86	B	435	LEU	0	0.023	0.012	13.403	0.058	0.058	0.000	0.000	0.000	0.000
87	B	436	PHE	0	0.035	0.010	16.807	0.062	0.062	0.000	0.000	0.000	0.000
88	B	437	THR	0	-0.011	-0.028	18.615	0.065	0.065	0.000	0.000	0.000	0.000
89	B	438	ARG	1	0.874	0.926	18.899	0.607	0.607	0.000	0.000	0.000	0.000
90	B	439	TYR	0	0.006	0.009	19.558	0.044	0.044	0.000	0.000	0.000	0.000
91	B	440	ILE	0	-0.071	-0.035	19.491	0.040	0.040	0.000	0.000	0.000	0.000
92	B	441	LEU	0	-0.073	-0.022	22.748	0.034	0.034	0.000	0.000	0.000	0.000
93	B	442	GLN	0	-0.032	-0.013	24.598	0.006	0.006	0.000	0.000	0.000	0.000
94	B	443	GLY	0	-0.006	0.019	25.560	0.016	0.016	0.000	0.000	0.000	0.000
95	B	444	VAL	0	-0.037	-0.006	23.023	0.011	0.011	0.000	0.000	0.000	0.000
96	B	445	PRO	0	0.066	0.021	23.275	-0.025	-0.025	0.000	0.000	0.000	0.000
97	B	446	LEU	0	0.065	0.041	16.940	-0.038	-0.038	0.000	0.000	0.000	0.000
98	B	447	GLN	0	0.034	-0.001	17.268	-0.056	-0.056	0.000	0.000	0.000	0.000
99	B	448	GLU	-1	-0.772	-0.866	19.134	-0.427	-0.427	0.000	0.000	0.000	0.000
100	B	449	SER	0	-0.073	-0.041	18.856	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	450	ILE	0	-0.026	-0.007	13.666	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	451	SER	0	-0.005	-0.003	15.931	-0.071	-0.071	0.000	0.000	0.000	0.000
103	B	452	ARG	1	0.830	0.879	18.278	0.399	0.399	0.000	0.000	0.000	0.000
104	B	453	PRO	0	0.026	0.021	18.519	-0.074	-0.074	0.000	0.000	0.000	0.000
105	B	454	ARG	1	0.788	0.896	11.965	1.214	1.214	0.000	0.000	0.000	0.000
106	B	455	TRP	0	0.010	-0.025	16.921	0.036	0.036	0.000	0.000	0.000	0.000
107	B	456	LEU	0	-0.039	0.011	12.793	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	469	LYS	1	0.924	0.961	19.591	0.314	0.314	0.000	0.000	0.000	0.000
109	B	470	LEU	0	0.067	0.014	20.011	-0.035	-0.035	0.000	0.000	0.000	0.000
110	B	471	GLU	-1	-0.712	-0.797	16.624	-0.755	-0.755	0.000	0.000	0.000	0.000
111	B	472	GLY	0	0.025	0.012	20.350	0.024	0.024	0.000	0.000	0.000	0.000
112	B	473	ARG	1	0.844	0.926	22.246	0.377	0.377	0.000	0.000	0.000	0.000
113	B	474	PHE	0	-0.055	-0.022	21.030	0.019	0.019	0.000	0.000	0.000	0.000
114	B	490	GLU	-1	-0.942	-0.972	23.908	-0.270	-0.270	0.000	0.000	0.000	0.000
115	B	491	VAL	0	0.020	-0.005	22.854	-0.039	-0.039	0.000	0.000	0.000	0.000
116	B	492	LEU	0	-0.024	-0.023	17.282	0.011	0.011	0.000	0.000	0.000	0.000
117	B	493	ALA	0	0.052	0.014	19.209	0.022	0.022	0.000	0.000	0.000	0.000
118	B	494	ASP	-1	-0.870	-0.931	19.947	-0.394	-0.394	0.000	0.000	0.000	0.000
119	B	495	PHE	0	0.002	-0.011	16.639	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	496	SER	0	-0.006	0.011	15.100	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	497	GLU	-1	-0.786	-0.917	10.086	-1.382	-1.382	0.000	0.000	0.000	0.000
122	B	498	ALA	0	-0.052	-0.025	9.895	-0.300	-0.300	0.000	0.000	0.000	0.000
123	B	499	MET	0	-0.031	0.003	11.653	-0.063	-0.063	0.000	0.000	0.000	0.000
124	B	500	GLY	0	0.013	0.017	8.228	-0.040	-0.040	0.000	0.000	0.000	0.000
125	B	501	HIS	1	0.770	0.904	6.914	2.387	2.387	0.000	0.000	0.000	0.000
126	B	502	ALA	0	0.041	0.019	7.530	-0.592	-0.592	0.000	0.000	0.000	0.000
127	B	503	GLY	0	0.016	0.017	9.551	0.165	0.165	0.000	0.000	0.000	0.000
128	B	504	ALA	0	-0.004	-0.026	11.042	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	505	ILE	0	-0.011	0.001	13.641	0.050	0.050	0.000	0.000	0.000	0.000
130	B	506	VAL	0	-0.016	-0.001	16.457	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	507	ARG	1	0.976	1.004	19.627	0.234	0.234	0.000	0.000	0.000	0.000
132	B	508	HIS	0	0.018	-0.006	22.325	0.017	0.017	0.000	0.000	0.000	0.000
133	B	509	PRO	0	0.028	0.029	25.765	0.011	0.011	0.000	0.000	0.000	0.000
134	B	510	ASN	0	-0.005	0.003	28.751	0.003	0.003	0.000	0.000	0.000	0.000
135	B	511	GLY	0	-0.028	-0.025	27.220	0.009	0.009	0.000	0.000	0.000	0.000
136	B	512	LEU	0	-0.016	-0.005	26.528	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	513	LEU	0	-0.018	-0.017	20.935	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	514	GLU	-1	-0.872	-0.924	20.648	-0.379	-0.379	0.000	0.000	0.000	0.000
139	B	515	GLY	0	0.002	-0.001	17.137	-0.035	-0.035	0.000	0.000	0.000	0.000
140	B	516	ALA	0	-0.027	-0.007	15.882	0.043	0.043	0.000	0.000	0.000	0.000
141	B	517	THR	0	0.008	0.001	13.484	-0.093	-0.093	0.000	0.000	0.000	0.000
142	B	518	ASP	-1	-0.751	-0.888	11.801	-1.201	-1.201	0.000	0.000	0.000	0.000
143	B	519	PRO	0	-0.017	-0.001	13.721	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	520	ARG	1	0.714	0.842	12.402	0.970	0.970	0.000	0.000	0.000	0.000
145	B	521	SER	0	-0.058	-0.018	9.737	-0.195	-0.195	0.000	0.000	0.000	0.000
146	B	522	ASN	0	0.014	0.002	11.117	0.176	0.176	0.000	0.000	0.000	0.000
147	B	523	GLY	0	-0.010	0.005	12.051	0.037	0.037	0.000	0.000	0.000	0.000
148	B	524	ALA	0	0.017	0.001	12.624	0.112	0.112	0.000	0.000	0.000	0.000
149	B	525	ALA	0	0.002	0.003	14.659	-0.058	-0.058	0.000	0.000	0.000	0.000
150	B	526	ALA	0	-0.007	-0.007	16.987	0.052	0.052	0.000	0.000	0.000	0.000
151	B	527	GLY	0	0.009	0.002	19.230	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	528	TYR	0	-0.005	0.007	21.858	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:342:THR)