FMO DATABASE

FMODB ID: QY9ZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1230439.44815
FMO2-HF: Nuclear repulsion	1173352.47189
FMO2-HF: Total energy	-57086.97626
FMO2-MP2: Total energy	-57254.070046

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.
-20.545	-18.203	15.089	-7.514	-9.914	0.015

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 : -0.024 / q_NPA : -0.016

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	0.016	0.002	3.628	-0.473	1.231	0.010	-0.686	-1.029	0.000
4	B	345	MET	0	-0.025	-0.015	5.149	0.341	0.350	-0.001	-0.001	-0.006	0.000
5	B	346	GLY	0	0.023	0.017	8.816	0.051	0.051	0.000	0.000	0.000	0.000
6	B	347	VAL	0	0.002	-0.009	11.995	0.044	0.044	0.000	0.000	0.000	0.000
7	B	348	VAL	0	-0.005	-0.007	15.446	0.006	0.006	0.000	0.000	0.000	0.000
8	B	349	ASP	-1	-0.788	-0.870	18.831	-0.091	-0.091	0.000	0.000	0.000	0.000
9	B	350	ASN	0	0.013	-0.014	22.014	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	351	SER	0	-0.041	-0.037	24.981	0.003	0.003	0.000	0.000	0.000	0.000
11	B	352	GLY	0	-0.064	-0.036	23.317	0.000	0.000	0.000	0.000	0.000	0.000
12	B	353	LEU	0	-0.017	0.015	19.749	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	354	ALA	0	-0.003	-0.004	17.318	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	355	VAL	0	-0.006	-0.007	12.873	0.020	0.020	0.000	0.000	0.000	0.000
15	B	356	SER	0	-0.002	0.001	10.381	-0.125	-0.125	0.000	0.000	0.000	0.000
16	B	357	PHE	0	-0.012	-0.008	8.684	0.110	0.110	0.000	0.000	0.000	0.000
17	B	358	ILE	0	0.012	0.000	2.410	-0.691	-0.710	1.396	-0.275	-1.102	-0.002
18	B	359	GLN	0	0.003	0.016	3.841	0.273	0.521	0.000	-0.057	-0.190	0.000
19	B	360	SER	0	-0.007	-0.037	1.757	-12.545	-14.605	13.252	-6.012	-5.180	0.018
20	B	361	ILE	0	0.044	0.024	3.426	-2.292	-2.173	0.023	0.072	-0.213	0.000
21	B	362	TYR	0	-0.030	-0.010	4.011	-2.009	-1.625	0.001	-0.089	-0.297	0.000
22	B	363	HIS	1	0.845	0.898	4.905	-3.045	-2.981	-0.001	-0.002	-0.061	0.000
23	B	364	GLU	-1	-0.873	-0.933	6.066	1.325	1.325	0.000	0.000	0.000	0.000
24	B	365	PHE	0	0.021	0.005	7.016	-0.267	-0.267	0.000	0.000	0.000	0.000
25	B	366	GLY	0	0.004	0.009	7.904	-0.219	-0.219	0.000	0.000	0.000	0.000
26	B	367	SER	0	-0.053	-0.049	9.382	-0.295	-0.295	0.000	0.000	0.000	0.000
27	B	368	GLY	0	-0.027	0.002	12.427	-0.174	-0.174	0.000	0.000	0.000	0.000
28	B	369	VAL	0	-0.017	-0.014	14.328	-0.071	-0.071	0.000	0.000	0.000	0.000
29	B	370	VAL	0	0.011	-0.001	15.233	0.134	0.134	0.000	0.000	0.000	0.000
30	B	371	LEU	0	-0.019	-0.003	16.702	-0.075	-0.075	0.000	0.000	0.000	0.000
31	B	372	PRO	0	0.012	0.013	19.469	0.006	0.006	0.000	0.000	0.000	0.000
32	B	373	ASP	-1	-0.895	-0.947	22.755	0.362	0.362	0.000	0.000	0.000	0.000
33	B	374	THR	0	-0.045	-0.039	18.731	0.026	0.026	0.000	0.000	0.000	0.000
34	B	375	GLY	0	-0.005	0.001	17.795	0.008	0.008	0.000	0.000	0.000	0.000
35	B	376	ILE	0	-0.038	-0.010	13.314	0.124	0.124	0.000	0.000	0.000	0.000
36	B	377	VAL	0	0.004	0.008	10.323	-0.062	-0.062	0.000	0.000	0.000	0.000
37	B	378	TRP	0	0.027	0.019	11.775	0.261	0.261	0.000	0.000	0.000	0.000
38	B	379	GLN	0	0.019	0.015	9.222	0.316	0.316	0.000	0.000	0.000	0.000
39	B	380	ASN	0	0.055	0.029	9.660	-0.025	-0.025	0.000	0.000	0.000	0.000
40	B	381	ARG	1	0.911	0.946	9.200	-1.295	-1.295	0.000	0.000	0.000	0.000
41	B	382	GLY	0	0.032	0.024	11.604	-0.138	-0.138	0.000	0.000	0.000	0.000
42	B	383	ALA	0	0.026	0.012	11.222	-0.072	-0.072	0.000	0.000	0.000	0.000
43	B	384	ALA	0	-0.069	-0.032	11.815	-0.082	-0.082	0.000	0.000	0.000	0.000
44	B	385	PHE	0	-0.077	-0.032	13.456	-0.045	-0.045	0.000	0.000	0.000	0.000
45	B	386	SER	0	0.035	0.012	17.193	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	387	LEU	0	-0.019	-0.006	19.973	0.025	0.025	0.000	0.000	0.000	0.000
47	B	388	ASP	-1	-0.957	-0.965	23.488	0.108	0.108	0.000	0.000	0.000	0.000
48	B	397	PRO	0	0.038	-0.010	22.914	0.013	0.013	0.000	0.000	0.000	0.000
49	B	398	GLY	0	0.018	0.023	22.089	-0.025	-0.025	0.000	0.000	0.000	0.000
50	B	399	LYS	1	0.944	0.985	19.810	-0.237	-0.237	0.000	0.000	0.000	0.000
51	B	400	GLN	0	0.003	0.000	16.480	0.101	0.101	0.000	0.000	0.000	0.000
52	B	401	PRO	0	-0.008	-0.015	12.839	-0.043	-0.043	0.000	0.000	0.000	0.000
53	B	402	PHE	0	-0.017	0.003	14.010	-0.026	-0.026	0.000	0.000	0.000	0.000
54	B	403	HIS	0	0.074	0.031	8.831	0.149	0.149	0.000	0.000	0.000	0.000
55	B	404	THR	0	0.049	0.018	9.031	0.025	0.025	0.000	0.000	0.000	0.000
56	B	405	LEU	0	-0.049	-0.012	2.791	-0.716	0.026	0.243	-0.164	-0.821	0.000
57	B	406	ASN	0	-0.014	-0.015	5.901	0.241	0.241	0.000	0.000	0.000	0.000
58	B	407	PRO	0	0.002	0.002	7.498	-0.281	-0.281	0.000	0.000	0.000	0.000
59	B	408	ALA	0	0.003	0.021	8.766	0.109	0.109	0.000	0.000	0.000	0.000
60	B	409	ALA	0	0.017	-0.011	11.761	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	410	ALA	0	-0.005	0.009	14.997	0.023	0.023	0.000	0.000	0.000	0.000
62	B	411	ARG	1	0.876	0.935	18.478	0.183	0.183	0.000	0.000	0.000	0.000
63	B	412	LEU	0	0.019	0.014	21.065	0.002	0.002	0.000	0.000	0.000	0.000
64	B	413	ASN	0	0.047	0.015	24.589	0.014	0.014	0.000	0.000	0.000	0.000
65	B	414	ASP	-1	-0.823	-0.883	26.832	-0.217	-0.217	0.000	0.000	0.000	0.000
66	B	415	GLY	0	0.007	-0.016	27.487	0.008	0.008	0.000	0.000	0.000	0.000
67	B	416	ARG	1	0.832	0.896	22.802	0.275	0.275	0.000	0.000	0.000	0.000
68	B	417	VAL	0	-0.022	-0.006	19.255	0.001	0.001	0.000	0.000	0.000	0.000
69	B	418	MET	0	-0.009	0.009	15.752	0.004	0.004	0.000	0.000	0.000	0.000
70	B	419	VAL	0	-0.015	0.006	12.816	0.000	0.000	0.000	0.000	0.000	0.000
71	B	420	TYR	0	-0.008	-0.025	11.395	0.002	0.002	0.000	0.000	0.000	0.000
72	B	421	GLY	0	0.037	0.011	7.352	0.070	0.070	0.000	0.000	0.000	0.000
73	B	422	SER	0	-0.003	-0.002	6.686	0.076	0.076	0.000	0.000	0.000	0.000
74	B	423	MET	0	-0.042	-0.005	2.935	-1.578	-0.683	0.165	-0.252	-0.807	-0.001
75	B	424	GLY	0	0.049	0.021	3.727	0.540	0.750	0.002	-0.048	-0.164	0.000
76	B	425	GLY	0	0.031	0.003	5.216	0.262	0.308	-0.001	0.000	-0.044	0.000
77	B	426	ASP	-1	-0.915	-0.951	7.388	-0.892	-0.892	0.000	0.000	0.000	0.000
78	B	427	GLY	0	0.029	-0.010	8.790	0.172	0.172	0.000	0.000	0.000	0.000
79	B	428	GLN	0	-0.094	-0.039	5.414	0.537	0.537	0.000	0.000	0.000	0.000
80	B	429	PRO	0	0.022	0.008	9.988	0.026	0.026	0.000	0.000	0.000	0.000
81	B	430	GLN	0	0.029	0.017	12.424	0.100	0.100	0.000	0.000	0.000	0.000
82	B	431	THR	0	0.003	0.005	10.769	0.126	0.126	0.000	0.000	0.000	0.000
83	B	432	GLN	0	0.032	0.029	11.834	0.050	0.050	0.000	0.000	0.000	0.000
84	B	433	ALA	0	0.003	0.010	13.453	0.085	0.085	0.000	0.000	0.000	0.000
85	B	434	ALA	0	0.010	0.009	16.228	0.057	0.057	0.000	0.000	0.000	0.000
86	B	435	LEU	0	0.013	0.007	13.268	0.055	0.055	0.000	0.000	0.000	0.000
87	B	436	PHE	0	0.028	0.010	16.628	0.061	0.061	0.000	0.000	0.000	0.000
88	B	437	THR	0	0.019	-0.012	18.459	0.059	0.059	0.000	0.000	0.000	0.000
89	B	438	ARG	1	0.800	0.892	18.696	0.575	0.575	0.000	0.000	0.000	0.000
90	B	439	TYR	0	0.029	0.021	19.427	0.039	0.039	0.000	0.000	0.000	0.000
91	B	440	ILE	0	-0.059	-0.033	19.214	0.037	0.037	0.000	0.000	0.000	0.000
92	B	441	LEU	0	-0.067	-0.024	22.609	0.031	0.031	0.000	0.000	0.000	0.000
93	B	442	GLN	0	-0.034	-0.015	24.431	0.007	0.007	0.000	0.000	0.000	0.000
94	B	443	GLY	0	-0.001	0.019	25.410	0.014	0.014	0.000	0.000	0.000	0.000
95	B	444	VAL	0	-0.038	-0.006	22.793	0.010	0.010	0.000	0.000	0.000	0.000
96	B	445	PRO	0	0.068	0.021	23.116	-0.021	-0.021	0.000	0.000	0.000	0.000
97	B	446	LEU	0	0.052	0.035	16.995	-0.036	-0.036	0.000	0.000	0.000	0.000
98	B	447	GLN	0	0.036	-0.001	17.138	-0.052	-0.052	0.000	0.000	0.000	0.000
99	B	448	GLU	-1	-0.767	-0.855	18.962	-0.400	-0.400	0.000	0.000	0.000	0.000
100	B	449	SER	0	-0.070	-0.037	18.713	-0.016	-0.016	0.000	0.000	0.000	0.000
101	B	450	ILE	0	-0.022	-0.003	13.281	-0.035	-0.035	0.000	0.000	0.000	0.000
102	B	451	SER	0	-0.029	-0.025	15.799	-0.073	-0.073	0.000	0.000	0.000	0.000
103	B	452	ARG	1	0.833	0.879	18.228	0.360	0.360	0.000	0.000	0.000	0.000
104	B	453	PRO	0	0.029	0.032	18.635	-0.071	-0.071	0.000	0.000	0.000	0.000
105	B	454	ARG	1	0.760	0.881	11.728	1.185	1.185	0.000	0.000	0.000	0.000
106	B	455	TRP	0	0.024	-0.022	16.944	0.044	0.044	0.000	0.000	0.000	0.000
107	B	456	LEU	0	-0.034	0.001	12.764	0.013	0.013	0.000	0.000	0.000	0.000
108	B	469	LYS	1	0.759	0.854	19.602	0.283	0.283	0.000	0.000	0.000	0.000
109	B	470	LEU	0	0.044	0.016	20.020	-0.030	-0.030	0.000	0.000	0.000	0.000
110	B	471	GLU	-1	-0.691	-0.797	16.333	-0.741	-0.741	0.000	0.000	0.000	0.000
111	B	472	GLY	0	0.030	0.010	20.401	0.026	0.026	0.000	0.000	0.000	0.000
112	B	473	ARG	1	0.844	0.926	22.393	0.362	0.362	0.000	0.000	0.000	0.000
113	B	474	PHE	0	-0.043	-0.014	21.160	0.019	0.019	0.000	0.000	0.000	0.000
114	B	490	GLU	-1	-0.774	-0.877	23.896	-0.283	-0.283	0.000	0.000	0.000	0.000
115	B	491	VAL	0	0.008	0.000	22.848	-0.035	-0.035	0.000	0.000	0.000	0.000
116	B	492	LEU	0	-0.026	-0.021	17.386	0.010	0.010	0.000	0.000	0.000	0.000
117	B	493	ALA	0	0.062	0.017	19.203	0.024	0.024	0.000	0.000	0.000	0.000
118	B	494	ASP	-1	-0.872	-0.931	19.998	-0.381	-0.381	0.000	0.000	0.000	0.000
119	B	495	PHE	0	-0.016	-0.019	16.794	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	496	SER	0	-0.014	0.004	15.264	0.001	0.001	0.000	0.000	0.000	0.000
121	B	497	GLU	-1	-0.763	-0.891	9.880	-1.343	-1.343	0.000	0.000	0.000	0.000
122	B	498	ALA	0	-0.049	-0.023	9.917	-0.295	-0.295	0.000	0.000	0.000	0.000
123	B	499	MET	0	-0.006	0.019	11.654	-0.065	-0.065	0.000	0.000	0.000	0.000
124	B	500	GLY	0	0.011	0.023	8.298	-0.025	-0.025	0.000	0.000	0.000	0.000
125	B	501	HIS	1	0.741	0.867	6.912	2.195	2.195	0.000	0.000	0.000	0.000
126	B	502	ALA	0	0.044	0.022	7.331	-0.523	-0.523	0.000	0.000	0.000	0.000
127	B	503	GLY	0	0.021	0.018	9.400	0.152	0.152	0.000	0.000	0.000	0.000
128	B	504	ALA	0	-0.004	-0.026	10.918	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	505	ILE	0	-0.029	-0.008	13.545	0.044	0.044	0.000	0.000	0.000	0.000
130	B	506	VAL	0	-0.010	0.005	16.397	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	507	ARG	1	0.901	0.971	19.560	0.182	0.182	0.000	0.000	0.000	0.000
132	B	508	HIS	0	0.021	-0.012	22.286	0.016	0.016	0.000	0.000	0.000	0.000
133	B	509	PRO	0	0.036	0.033	25.712	0.011	0.011	0.000	0.000	0.000	0.000
134	B	510	ASN	0	-0.021	-0.015	28.713	0.004	0.004	0.000	0.000	0.000	0.000
135	B	511	GLY	0	-0.016	-0.008	27.213	0.008	0.008	0.000	0.000	0.000	0.000
136	B	512	LEU	0	-0.017	0.000	26.509	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	513	LEU	0	-0.016	-0.019	21.409	-0.014	-0.014	0.000	0.000	0.000	0.000
138	B	514	GLU	-1	-0.856	-0.921	20.424	-0.343	-0.343	0.000	0.000	0.000	0.000
139	B	515	GLY	0	0.012	0.006	17.066	-0.029	-0.029	0.000	0.000	0.000	0.000
140	B	516	ALA	0	-0.023	-0.006	15.789	0.036	0.036	0.000	0.000	0.000	0.000
141	B	517	THR	0	0.015	0.008	13.361	-0.080	-0.080	0.000	0.000	0.000	0.000
142	B	518	ASP	-1	-0.731	-0.867	11.630	-1.124	-1.124	0.000	0.000	0.000	0.000
143	B	519	PRO	0	0.000	-0.003	13.620	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	520	ARG	1	0.693	0.829	12.571	0.903	0.903	0.000	0.000	0.000	0.000
145	B	521	SER	0	-0.056	-0.018	9.826	-0.163	-0.163	0.000	0.000	0.000	0.000
146	B	522	ASN	0	0.018	0.001	11.196	0.151	0.151	0.000	0.000	0.000	0.000
147	B	523	GLY	0	-0.010	0.008	12.163	0.046	0.046	0.000	0.000	0.000	0.000
148	B	524	ALA	0	0.013	-0.002	12.726	0.093	0.093	0.000	0.000	0.000	0.000
149	B	525	ALA	0	0.000	0.002	14.623	-0.045	-0.045	0.000	0.000	0.000	0.000
150	B	526	ALA	0	-0.005	-0.006	16.942	0.043	0.043	0.000	0.000	0.000	0.000
151	B	527	GLY	0	0.011	0.003	19.236	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	528	TYR	0	-0.001	0.009	21.855	0.007	0.007	0.000	0.000	0.000	0.000

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