FMO DATABASE

FMODB ID: K91J3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1232976.433328
FMO2-HF: Nuclear repulsion	1175888.617618
FMO2-HF: Total energy	-57087.815709
FMO2-MP2: Total energy	-57254.811831

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.
-12.451	-9.053	11.883	-5.961	-9.324	-0.042

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 : -0.084 / q_NPA : -0.064

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	0.008	-0.011	3.876	0.101	1.539	-0.011	-0.593	-0.835	0.000
4	B	345	MET	0	-0.036	-0.023	5.292	0.241	0.241	-0.001	-0.001	0.002	0.000
5	B	346	GLY	0	0.026	0.013	8.995	0.060	0.060	0.000	0.000	0.000	0.000
6	B	347	VAL	0	-0.005	-0.007	12.208	0.022	0.022	0.000	0.000	0.000	0.000
7	B	348	VAL	0	0.007	-0.006	15.927	0.010	0.010	0.000	0.000	0.000	0.000
8	B	349	ASP	-1	-0.743	-0.837	19.305	-0.167	-0.167	0.000	0.000	0.000	0.000
9	B	350	ASN	0	0.012	0.000	22.356	0.001	0.001	0.000	0.000	0.000	0.000
10	B	351	SER	0	-0.052	-0.047	25.776	0.011	0.011	0.000	0.000	0.000	0.000
11	B	352	GLY	0	-0.043	-0.033	23.840	0.008	0.008	0.000	0.000	0.000	0.000
12	B	353	LEU	0	-0.036	-0.006	20.033	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	354	ALA	0	-0.007	0.000	17.842	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	355	VAL	0	-0.003	-0.008	13.350	0.013	0.013	0.000	0.000	0.000	0.000
15	B	356	SER	0	-0.014	-0.013	10.755	-0.097	-0.097	0.000	0.000	0.000	0.000
16	B	357	PHE	0	-0.003	-0.004	8.889	0.055	0.055	0.000	0.000	0.000	0.000
17	B	358	ILE	0	0.003	-0.006	2.704	-0.637	-0.486	1.158	-0.223	-1.088	-0.001
18	B	359	GLN	0	0.007	0.025	4.478	0.227	0.457	-0.001	-0.047	-0.183	0.000
19	B	360	SER	0	0.024	0.004	1.904	-9.948	-10.795	10.423	-4.787	-4.788	-0.040
20	B	361	ILE	0	0.055	0.031	3.233	-0.238	-0.258	0.053	0.261	-0.294	0.000
21	B	362	TYR	0	-0.025	-0.042	3.293	-0.672	-0.084	0.011	-0.155	-0.444	0.000
22	B	363	HIS	1	0.860	0.927	4.207	-0.630	-0.538	-0.001	-0.005	-0.086	0.000
23	B	364	GLU	-1	-0.857	-0.924	5.567	0.805	0.805	0.000	0.000	0.000	0.000
24	B	365	PHE	0	0.003	-0.005	6.701	-0.150	-0.150	0.000	0.000	0.000	0.000
25	B	366	GLY	0	-0.001	0.010	7.379	-0.165	-0.165	0.000	0.000	0.000	0.000
26	B	367	SER	0	-0.059	-0.067	8.669	-0.104	-0.104	0.000	0.000	0.000	0.000
27	B	368	GLY	0	0.000	0.012	11.859	-0.072	-0.072	0.000	0.000	0.000	0.000
28	B	369	VAL	0	-0.008	-0.016	13.764	-0.051	-0.051	0.000	0.000	0.000	0.000
29	B	370	VAL	0	0.000	0.002	15.181	0.038	0.038	0.000	0.000	0.000	0.000
30	B	371	LEU	0	-0.014	-0.004	16.089	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	372	PRO	0	0.010	0.003	18.834	0.000	0.000	0.000	0.000	0.000	0.000
32	B	373	ASP	-1	-0.909	-0.961	22.157	0.124	0.124	0.000	0.000	0.000	0.000
33	B	374	THR	0	-0.050	-0.022	18.826	0.000	0.000	0.000	0.000	0.000	0.000
34	B	375	GLY	0	0.005	0.004	17.454	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	376	ILE	0	-0.021	-0.009	13.140	0.065	0.065	0.000	0.000	0.000	0.000
36	B	377	VAL	0	0.000	0.015	10.131	-0.024	-0.024	0.000	0.000	0.000	0.000
37	B	378	TRP	0	0.025	0.022	11.200	0.096	0.096	0.000	0.000	0.000	0.000
38	B	379	GLN	0	0.029	0.023	8.371	0.058	0.058	0.000	0.000	0.000	0.000
39	B	380	ASN	0	0.041	0.030	9.237	0.004	0.004	0.000	0.000	0.000	0.000
40	B	381	ARG	1	0.887	0.939	7.958	-0.214	-0.214	0.000	0.000	0.000	0.000
41	B	382	GLY	0	0.038	0.022	10.413	-0.045	-0.045	0.000	0.000	0.000	0.000
42	B	383	ALA	0	0.022	0.004	11.283	-0.039	-0.039	0.000	0.000	0.000	0.000
43	B	384	ALA	0	-0.037	-0.008	11.703	0.007	0.007	0.000	0.000	0.000	0.000
44	B	385	PHE	0	-0.091	-0.046	13.234	-0.052	-0.052	0.000	0.000	0.000	0.000
45	B	386	SER	0	0.014	0.003	16.954	0.025	0.025	0.000	0.000	0.000	0.000
46	B	387	LEU	0	0.007	0.013	19.876	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	388	ASP	-1	-0.975	-0.978	23.520	0.123	0.123	0.000	0.000	0.000	0.000
48	B	397	PRO	0	0.038	-0.005	22.252	0.006	0.006	0.000	0.000	0.000	0.000
49	B	398	GLY	0	0.018	0.025	21.281	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	399	LYS	1	0.955	0.979	19.157	-0.165	-0.165	0.000	0.000	0.000	0.000
51	B	400	GLN	0	0.013	0.002	16.237	0.014	0.014	0.000	0.000	0.000	0.000
52	B	401	PRO	0	-0.022	-0.020	12.016	0.004	0.004	0.000	0.000	0.000	0.000
53	B	402	PHE	0	0.008	0.022	14.035	-0.040	-0.040	0.000	0.000	0.000	0.000
54	B	403	HIS	0	0.026	-0.003	8.968	0.005	0.005	0.000	0.000	0.000	0.000
55	B	404	THR	0	0.047	0.027	8.955	-0.096	-0.096	0.000	0.000	0.000	0.000
56	B	405	LEU	0	-0.042	-0.004	3.108	-0.420	0.202	0.105	-0.141	-0.586	0.000
57	B	406	ASN	0	-0.027	-0.024	6.005	0.006	0.006	0.000	0.000	0.000	0.000
58	B	407	PRO	0	0.009	0.015	7.391	-0.118	-0.118	0.000	0.000	0.000	0.000
59	B	408	ALA	0	-0.011	0.013	8.766	0.127	0.127	0.000	0.000	0.000	0.000
60	B	409	ALA	0	0.035	0.005	11.927	-0.053	-0.053	0.000	0.000	0.000	0.000
61	B	410	ALA	0	-0.014	0.001	15.337	0.031	0.031	0.000	0.000	0.000	0.000
62	B	411	ARG	1	0.884	0.942	18.930	0.125	0.125	0.000	0.000	0.000	0.000
63	B	412	LEU	0	0.014	0.021	21.421	0.011	0.011	0.000	0.000	0.000	0.000
64	B	413	ASN	0	0.029	0.006	24.993	0.000	0.000	0.000	0.000	0.000	0.000
65	B	414	ASP	-1	-0.802	-0.881	27.036	-0.145	-0.145	0.000	0.000	0.000	0.000
66	B	415	GLY	0	0.017	-0.003	27.762	0.005	0.005	0.000	0.000	0.000	0.000
67	B	416	ARG	1	0.820	0.902	23.180	0.167	0.167	0.000	0.000	0.000	0.000
68	B	417	VAL	0	-0.020	-0.005	20.045	0.005	0.005	0.000	0.000	0.000	0.000
69	B	418	MET	0	-0.020	0.003	15.893	0.001	0.001	0.000	0.000	0.000	0.000
70	B	419	VAL	0	-0.012	-0.001	13.563	0.011	0.011	0.000	0.000	0.000	0.000
71	B	420	TYR	0	-0.033	-0.045	11.735	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	421	GLY	0	0.056	0.019	7.737	0.033	0.033	0.000	0.000	0.000	0.000
73	B	422	SER	0	-0.020	-0.024	6.642	-0.041	-0.041	0.000	0.000	0.000	0.000
74	B	423	MET	0	0.002	0.054	2.859	-1.324	-0.539	0.145	-0.210	-0.719	-0.001
75	B	424	GLY	0	0.064	0.030	3.503	-0.077	0.167	0.004	-0.058	-0.191	0.000
76	B	425	GLY	0	0.037	0.002	5.180	0.113	0.167	-0.001	-0.001	-0.052	0.000
77	B	426	ASP	-1	-0.950	-0.954	7.618	0.872	0.872	0.000	0.000	0.000	0.000
78	B	427	GLY	0	0.001	-0.008	8.864	-0.035	-0.035	0.000	0.000	0.000	0.000
79	B	428	GLN	0	-0.012	-0.022	4.621	-0.295	-0.234	-0.001	-0.001	-0.060	0.000
80	B	429	PRO	0	0.012	0.006	9.645	-0.091	-0.091	0.000	0.000	0.000	0.000
81	B	430	GLN	0	0.044	0.030	12.546	-0.045	-0.045	0.000	0.000	0.000	0.000
82	B	431	THR	0	0.031	0.021	10.906	0.008	0.008	0.000	0.000	0.000	0.000
83	B	432	GLN	0	0.018	0.023	11.833	-0.070	-0.070	0.000	0.000	0.000	0.000
84	B	433	ALA	0	-0.004	-0.001	13.475	0.002	0.002	0.000	0.000	0.000	0.000
85	B	434	ALA	0	0.000	0.002	16.325	0.005	0.005	0.000	0.000	0.000	0.000
86	B	435	LEU	0	0.005	-0.002	13.362	0.005	0.005	0.000	0.000	0.000	0.000
87	B	436	PHE	0	0.017	0.004	16.739	0.014	0.014	0.000	0.000	0.000	0.000
88	B	437	THR	0	0.003	-0.020	18.617	0.018	0.018	0.000	0.000	0.000	0.000
89	B	438	ARG	1	0.780	0.893	18.829	0.231	0.231	0.000	0.000	0.000	0.000
90	B	439	TYR	0	-0.009	-0.019	19.721	0.014	0.014	0.000	0.000	0.000	0.000
91	B	440	ILE	0	-0.072	-0.040	19.356	0.012	0.012	0.000	0.000	0.000	0.000
92	B	441	LEU	0	-0.055	-0.018	22.956	0.014	0.014	0.000	0.000	0.000	0.000
93	B	442	GLN	0	-0.033	-0.010	24.767	0.003	0.003	0.000	0.000	0.000	0.000
94	B	443	GLY	0	-0.001	0.019	25.541	0.005	0.005	0.000	0.000	0.000	0.000
95	B	444	VAL	0	-0.027	-0.004	22.943	0.002	0.002	0.000	0.000	0.000	0.000
96	B	445	PRO	0	0.067	0.019	23.084	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	446	LEU	0	0.026	0.024	17.078	-0.013	-0.013	0.000	0.000	0.000	0.000
98	B	447	GLN	0	0.050	0.010	17.341	-0.045	-0.045	0.000	0.000	0.000	0.000
99	B	448	GLU	-1	-0.782	-0.855	19.007	-0.201	-0.201	0.000	0.000	0.000	0.000
100	B	449	SER	0	-0.030	-0.021	18.900	0.010	0.010	0.000	0.000	0.000	0.000
101	B	450	ILE	0	-0.011	0.004	13.321	0.008	0.008	0.000	0.000	0.000	0.000
102	B	451	SER	0	-0.022	-0.027	16.406	-0.015	-0.015	0.000	0.000	0.000	0.000
103	B	452	ARG	1	0.843	0.885	18.672	0.180	0.180	0.000	0.000	0.000	0.000
104	B	453	PRO	0	0.020	0.033	18.967	-0.029	-0.029	0.000	0.000	0.000	0.000
105	B	454	ARG	1	0.750	0.857	11.972	0.493	0.493	0.000	0.000	0.000	0.000
106	B	455	TRP	0	-0.004	-0.023	17.143	0.007	0.007	0.000	0.000	0.000	0.000
107	B	456	LEU	0	-0.058	-0.031	13.101	0.016	0.016	0.000	0.000	0.000	0.000
108	B	469	LYS	1	0.797	0.878	19.383	0.005	0.005	0.000	0.000	0.000	0.000
109	B	470	LEU	0	0.054	0.020	19.792	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	471	GLU	-1	-0.689	-0.809	16.278	-0.273	-0.273	0.000	0.000	0.000	0.000
111	B	472	GLY	0	0.045	0.014	20.268	0.006	0.006	0.000	0.000	0.000	0.000
112	B	473	ARG	1	0.861	0.937	22.599	0.152	0.152	0.000	0.000	0.000	0.000
113	B	474	PHE	0	-0.093	-0.042	21.147	0.007	0.007	0.000	0.000	0.000	0.000
114	B	490	GLU	-1	-0.775	-0.870	23.916	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	491	VAL	0	-0.021	-0.012	22.777	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	492	LEU	0	-0.009	-0.003	17.364	0.006	0.006	0.000	0.000	0.000	0.000
117	B	493	ALA	0	0.074	0.024	19.640	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	494	ASP	-1	-0.897	-0.947	20.215	-0.137	-0.137	0.000	0.000	0.000	0.000
119	B	495	PHE	0	-0.013	-0.008	16.979	-0.014	-0.014	0.000	0.000	0.000	0.000
120	B	496	SER	0	0.002	0.002	15.140	0.022	0.022	0.000	0.000	0.000	0.000
121	B	497	GLU	-1	-0.754	-0.875	10.292	-0.672	-0.672	0.000	0.000	0.000	0.000
122	B	498	ALA	0	-0.023	-0.003	9.960	-0.049	-0.049	0.000	0.000	0.000	0.000
123	B	499	MET	0	-0.013	0.019	11.716	0.048	0.048	0.000	0.000	0.000	0.000
124	B	500	GLY	0	0.023	0.035	8.287	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	501	HIS	1	0.728	0.849	7.567	1.087	1.087	0.000	0.000	0.000	0.000
126	B	502	ALA	0	0.045	0.016	7.481	-0.340	-0.340	0.000	0.000	0.000	0.000
127	B	503	GLY	0	0.015	0.004	9.735	0.033	0.033	0.000	0.000	0.000	0.000
128	B	504	ALA	0	-0.019	-0.023	11.236	0.008	0.008	0.000	0.000	0.000	0.000
129	B	505	ILE	0	-0.004	0.008	13.798	0.020	0.020	0.000	0.000	0.000	0.000
130	B	506	VAL	0	-0.016	-0.015	16.751	0.004	0.004	0.000	0.000	0.000	0.000
131	B	507	ARG	1	0.883	0.964	19.974	0.183	0.183	0.000	0.000	0.000	0.000
132	B	508	HIS	0	0.012	-0.019	22.861	0.021	0.021	0.000	0.000	0.000	0.000
133	B	509	PRO	0	0.010	0.000	26.015	0.002	0.002	0.000	0.000	0.000	0.000
134	B	510	ASN	0	-0.015	-0.011	29.103	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	511	GLY	0	0.008	0.013	27.634	0.005	0.005	0.000	0.000	0.000	0.000
136	B	512	LEU	0	-0.027	-0.003	26.653	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	513	LEU	0	0.001	-0.004	21.591	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	514	GLU	-1	-0.783	-0.865	20.795	-0.242	-0.242	0.000	0.000	0.000	0.000
139	B	515	GLY	0	0.012	-0.008	17.771	-0.020	-0.020	0.000	0.000	0.000	0.000
140	B	516	ALA	0	-0.043	-0.011	16.164	0.033	0.033	0.000	0.000	0.000	0.000
141	B	517	THR	0	0.015	0.003	13.346	-0.075	-0.075	0.000	0.000	0.000	0.000
142	B	518	ASP	-1	-0.730	-0.850	11.934	-0.512	-0.512	0.000	0.000	0.000	0.000
143	B	519	PRO	0	0.003	0.013	13.815	-0.045	-0.045	0.000	0.000	0.000	0.000
144	B	520	ARG	1	0.669	0.805	12.983	0.413	0.413	0.000	0.000	0.000	0.000
145	B	521	SER	0	-0.042	-0.025	10.615	-0.122	-0.122	0.000	0.000	0.000	0.000
146	B	522	ASN	0	0.018	0.008	12.197	0.084	0.084	0.000	0.000	0.000	0.000
147	B	523	GLY	0	-0.013	0.001	12.449	-0.037	-0.037	0.000	0.000	0.000	0.000
148	B	524	ALA	0	0.001	-0.011	13.235	0.109	0.109	0.000	0.000	0.000	0.000
149	B	525	ALA	0	0.001	-0.002	14.575	-0.069	-0.069	0.000	0.000	0.000	0.000
150	B	526	ALA	0	-0.010	-0.007	17.077	0.042	0.042	0.000	0.000	0.000	0.000
151	B	527	GLY	0	0.019	0.006	19.592	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	528	TYR	0	-0.003	0.013	22.390	0.009	0.009	0.000	0.000	0.000	0.000

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