FMO DATABASE

FMODB ID: 9G682

Calculation Name: 4QTK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTK

Chain ID: B

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2023-06-20

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439924.841954
FMO2-HF: Nuclear repulsion	1381686.337285
FMO2-HF: Total energy	-58238.504669
FMO2-MP2: Total energy	-58411.718281

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:6:ILE)

Summations of interaction energy for fragment #1(B:6:ILE)

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.
-7.648	0.126	2.83	-4.03	-6.573	-0.021

Interaction energy analysis for fragmet #1(B:6:ILE)

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 : -0.025

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	8	PRO	0	-0.058	-0.014	3.839	0.305	2.535	-0.018	-1.149	-1.063	0.001
4	B	9	THR	0	-0.033	-0.058	6.201	0.104	0.104	0.000	0.000	0.000	0.000
5	B	10	TYR	0	-0.037	-0.062	8.528	-0.071	-0.071	0.000	0.000	0.000	0.000
6	B	11	ASN	0	-0.032	-0.022	11.230	-0.051	-0.051	0.000	0.000	0.000	0.000
7	B	12	GLY	0	0.063	0.026	13.605	0.026	0.026	0.000	0.000	0.000	0.000
8	B	13	TYR	0	-0.031	-0.030	16.460	-0.005	-0.005	0.000	0.000	0.000	0.000
9	B	14	ILE	0	0.023	0.017	16.727	0.017	0.017	0.000	0.000	0.000	0.000
10	B	15	HIS	0	0.010	0.026	19.298	0.003	0.003	0.000	0.000	0.000	0.000
11	B	16	ASN	0	0.024	-0.004	23.007	0.005	0.005	0.000	0.000	0.000	0.000
12	B	17	THR	0	0.041	-0.006	22.186	0.006	0.006	0.000	0.000	0.000	0.000
13	B	18	ARG	1	0.970	0.993	22.278	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	19	ASP	-1	-0.687	-0.841	20.169	0.004	0.004	0.000	0.000	0.000	0.000
15	B	20	ALA	0	0.010	0.005	17.852	0.007	0.007	0.000	0.000	0.000	0.000
16	B	21	LEU	0	0.008	-0.008	17.809	0.026	0.026	0.000	0.000	0.000	0.000
17	B	22	ALA	0	0.035	0.037	19.668	0.020	0.020	0.000	0.000	0.000	0.000
18	B	23	VAL	0	0.041	0.018	13.251	0.015	0.015	0.000	0.000	0.000	0.000
19	B	24	ILE	0	-0.051	-0.028	14.959	0.051	0.051	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.052	0.038	16.544	0.017	0.017	0.000	0.000	0.000	0.000
21	B	26	GLN	0	0.055	0.019	15.415	0.016	0.016	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.031	-0.001	11.664	0.028	0.028	0.000	0.000	0.000	0.000
23	B	28	LEU	0	-0.085	-0.038	13.864	0.048	0.048	0.000	0.000	0.000	0.000
24	B	29	ASP	-1	-0.915	-0.957	16.799	0.197	0.197	0.000	0.000	0.000	0.000
25	B	30	LYS	1	0.859	0.921	13.628	-0.443	-0.443	0.000	0.000	0.000	0.000
26	B	31	GLN	0	-0.007	0.006	13.827	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	32	LEU	0	-0.048	-0.035	10.544	-0.045	-0.045	0.000	0.000	0.000	0.000
28	B	33	GLU	-1	-0.873	-0.933	5.880	1.428	1.428	0.000	0.000	0.000	0.000
29	B	34	PRO	0	-0.017	0.062	7.675	0.039	0.039	0.000	0.000	0.000	0.000
30	B	35	VAL	0	-0.015	-0.008	3.378	-0.002	0.428	0.024	-0.148	-0.306	0.000
31	B	36	SER	0	0.021	-0.010	4.512	-0.861	-0.768	-0.001	-0.006	-0.086	0.000
32	B	37	ARG	1	0.836	0.901	2.353	-4.110	-2.454	1.428	-0.783	-2.301	0.002
33	B	38	ARG	1	0.881	0.932	4.840	-0.278	-0.199	-0.001	-0.002	-0.076	0.000
34	B	39	PRO	0	0.010	0.019	4.724	-0.038	0.074	-0.001	-0.006	-0.105	0.000
35	B	40	HIS	0	0.013	-0.012	5.817	0.139	0.139	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.912	-0.988	7.684	-0.415	-0.415	0.000	0.000	0.000	0.000
37	B	42	ARG	1	0.945	0.974	7.799	0.169	0.169	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.748	-0.871	2.598	-4.820	-1.950	1.385	-1.858	-2.396	-0.024
39	B	44	ARG	1	0.918	0.964	6.706	0.187	0.187	0.000	0.000	0.000	0.000
40	B	45	GLY	0	0.034	0.028	9.214	0.053	0.053	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.015	0.000	7.035	0.065	0.065	0.000	0.000	0.000	0.000
42	B	47	LEU	0	-0.027	0.005	3.395	-0.170	0.134	0.014	-0.078	-0.240	0.000
43	B	48	ILE	0	-0.074	-0.018	7.956	0.212	0.212	0.000	0.000	0.000	0.000
44	B	49	VAL	0	0.036	0.023	10.696	0.088	0.088	0.000	0.000	0.000	0.000
45	B	50	SER	0	-0.056	-0.049	13.018	0.021	0.021	0.000	0.000	0.000	0.000
46	B	51	GLY	0	0.007	0.000	14.859	-0.030	-0.030	0.000	0.000	0.000	0.000
47	B	52	SER	0	-0.047	-0.022	9.261	0.044	0.044	0.000	0.000	0.000	0.000
48	B	53	VAL	0	-0.011	-0.018	10.729	0.040	0.040	0.000	0.000	0.000	0.000
49	B	54	PHE	0	0.007	-0.014	4.935	0.047	0.047	0.000	0.000	0.000	0.000
50	B	55	VAL	0	0.045	0.030	8.295	-0.087	-0.087	0.000	0.000	0.000	0.000
51	B	56	PHE	0	0.002	0.012	8.163	0.244	0.244	0.000	0.000	0.000	0.000
52	B	57	ILE	0	0.080	0.044	9.973	-0.137	-0.137	0.000	0.000	0.000	0.000
53	B	58	GLU	-1	-0.901	-0.900	12.320	0.261	0.261	0.000	0.000	0.000	0.000
54	B	59	GLN	0	0.021	-0.004	14.301	0.044	0.044	0.000	0.000	0.000	0.000
55	B	60	SER	0	0.003	0.016	12.242	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.032	-0.065	8.602	0.008	0.008	0.000	0.000	0.000	0.000
57	B	62	GLY	0	0.019	0.021	10.016	-0.036	-0.036	0.000	0.000	0.000	0.000
58	B	63	ILE	0	-0.095	-0.043	7.397	-0.104	-0.104	0.000	0.000	0.000	0.000
59	B	64	LYS	1	0.999	0.995	11.982	-0.218	-0.218	0.000	0.000	0.000	0.000
60	B	65	ARG	1	0.971	0.976	14.493	-0.073	-0.073	0.000	0.000	0.000	0.000
61	B	66	TRP	0	0.045	0.032	5.463	0.071	0.071	0.000	0.000	0.000	0.000
62	B	67	THR	0	-0.047	-0.027	10.752	0.012	0.012	0.000	0.000	0.000	0.000
63	B	68	ASP	-1	-0.779	-0.864	10.187	-0.279	-0.279	0.000	0.000	0.000	0.000
64	B	69	GLY	0	-0.015	-0.024	12.016	0.037	0.037	0.000	0.000	0.000	0.000
65	B	70	ILE	0	0.002	0.027	14.514	0.023	0.023	0.000	0.000	0.000	0.000
66	B	71	SER	0	-0.006	0.014	17.025	0.022	0.022	0.000	0.000	0.000	0.000
67	B	72	TRP	0	-0.011	-0.038	15.325	0.004	0.004	0.000	0.000	0.000	0.000
68	B	73	SER	0	0.040	0.029	21.201	0.007	0.007	0.000	0.000	0.000	0.000
69	B	74	PRO	0	-0.033	-0.029	23.390	0.003	0.003	0.000	0.000	0.000	0.000
70	B	75	SER	0	-0.001	0.018	23.064	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	76	ARG	1	0.936	0.963	24.392	0.030	0.030	0.000	0.000	0.000	0.000
72	B	77	ILE	0	0.035	0.021	24.963	0.001	0.001	0.000	0.000	0.000	0.000
73	B	78	GLN	0	0.010	-0.001	25.109	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	79	GLY	0	0.026	0.020	25.266	0.002	0.002	0.000	0.000	0.000	0.000
75	B	80	ARG	1	0.926	0.945	24.142	-0.035	-0.035	0.000	0.000	0.000	0.000
76	B	81	PHE	0	0.003	0.017	18.987	0.008	0.008	0.000	0.000	0.000	0.000
77	B	82	LEU	0	-0.021	-0.003	20.712	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.029	-0.020	20.382	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	84	TYR	0	-0.017	-0.027	19.185	0.010	0.010	0.000	0.000	0.000	0.000
80	B	85	GLY	0	0.051	0.021	21.058	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	86	GLU	-1	-0.843	-0.928	19.645	-0.204	-0.204	0.000	0.000	0.000	0.000
82	B	87	LEU	0	-0.045	-0.010	21.615	0.013	0.013	0.000	0.000	0.000	0.000
83	B	202	ASN	0	-0.012	-0.017	25.582	0.012	0.012	0.000	0.000	0.000	0.000
84	B	203	GLY	0	0.012	0.011	22.332	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	204	LEU	0	-0.031	-0.011	14.984	0.005	0.005	0.000	0.000	0.000	0.000
86	B	205	VAL	0	-0.033	-0.017	18.976	0.020	0.020	0.000	0.000	0.000	0.000
87	B	206	LYS	1	0.913	0.985	13.956	0.084	0.084	0.000	0.000	0.000	0.000
88	B	207	LYS	1	0.854	0.935	16.405	0.053	0.053	0.000	0.000	0.000	0.000
89	B	208	THR	0	-0.009	0.000	15.667	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	209	ILE	0	-0.001	-0.004	16.708	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	210	THR	0	0.000	-0.004	16.708	0.010	0.010	0.000	0.000	0.000	0.000
92	B	211	LEU	0	-0.020	0.007	18.453	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	212	THR	0	0.027	0.003	19.139	0.031	0.031	0.000	0.000	0.000	0.000
94	B	213	THR	0	0.036	0.021	20.263	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	214	THR	0	-0.037	-0.024	22.625	0.013	0.013	0.000	0.000	0.000	0.000
96	B	215	THR	0	0.012	-0.011	25.488	0.002	0.002	0.000	0.000	0.000	0.000
97	B	216	LYS	1	0.986	0.985	24.908	-0.099	-0.099	0.000	0.000	0.000	0.000
98	B	217	GLU	-1	-0.899	-0.955	24.559	0.141	0.141	0.000	0.000	0.000	0.000
99	B	218	LEU	0	-0.011	0.007	22.143	0.009	0.009	0.000	0.000	0.000	0.000
100	B	219	HIS	0	-0.035	-0.009	19.504	0.030	0.030	0.000	0.000	0.000	0.000
101	B	220	MET	0	-0.027	-0.014	13.525	0.011	0.011	0.000	0.000	0.000	0.000
102	B	221	GLU	-1	-0.895	-0.923	17.414	0.371	0.371	0.000	0.000	0.000	0.000
103	B	222	GLY	0	0.035	-0.011	20.305	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	223	LYN	0	-0.058	-0.038	22.456	-0.022	-0.022	0.000	0.000	0.000	0.000
105	B	224	ALA	0	-0.040	-0.021	24.756	0.008	0.008	0.000	0.000	0.000	0.000
106	B	225	GLU	-1	-0.834	-0.910	22.278	0.169	0.169	0.000	0.000	0.000	0.000
107	B	226	LYS	1	0.881	0.939	22.779	-0.153	-0.153	0.000	0.000	0.000	0.000
108	B	227	GLN	0	-0.017	0.016	17.697	0.054	0.054	0.000	0.000	0.000	0.000
109	B	228	THR	0	-0.027	-0.007	17.400	-0.023	-0.023	0.000	0.000	0.000	0.000
110	B	229	ILE	0	-0.004	-0.007	14.008	0.042	0.042	0.000	0.000	0.000	0.000
111	B	230	HIS	0	-0.045	-0.032	12.711	-0.080	-0.080	0.000	0.000	0.000	0.000
112	B	231	LEU	0	0.023	0.011	12.445	0.058	0.058	0.000	0.000	0.000	0.000
113	B	232	ILE	0	-0.060	-0.049	10.559	-0.041	-0.041	0.000	0.000	0.000	0.000
114	B	233	SER	0	0.015	0.009	11.416	-0.017	-0.017	0.000	0.000	0.000	0.000
115	B	234	TYR	0	0.000	-0.025	10.291	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	235	TYR	0	-0.004	0.010	14.990	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	236	SER	0	0.070	0.045	18.015	0.012	0.012	0.000	0.000	0.000	0.000
118	B	237	LYS	1	0.934	0.964	21.180	0.085	0.085	0.000	0.000	0.000	0.000
119	B	238	GLN	0	0.074	0.036	23.876	0.013	0.013	0.000	0.000	0.000	0.000
120	B	239	ASP	-1	-0.803	-0.883	20.066	-0.217	-0.217	0.000	0.000	0.000	0.000
121	B	240	ILE	0	-0.070	-0.030	21.217	0.002	0.002	0.000	0.000	0.000	0.000
122	B	241	ASP	-1	-0.883	-0.952	24.247	-0.084	-0.084	0.000	0.000	0.000	0.000
123	B	242	SER	0	-0.074	-0.056	25.162	0.002	0.002	0.000	0.000	0.000	0.000
124	B	243	GLY	0	0.018	0.018	25.666	0.001	0.001	0.000	0.000	0.000	0.000
125	B	244	LYS	1	0.880	0.956	18.545	0.266	0.266	0.000	0.000	0.000	0.000
126	B	245	LEU	0	-0.052	-0.016	17.380	-0.015	-0.015	0.000	0.000	0.000	0.000
127	B	246	GLN	0	0.046	0.018	20.566	0.025	0.025	0.000	0.000	0.000	0.000
128	B	247	ARG	1	0.851	0.900	20.359	0.012	0.012	0.000	0.000	0.000	0.000
129	B	248	PRO	0	0.079	0.052	18.369	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	249	SER	0	-0.117	-0.065	20.491	0.003	0.003	0.000	0.000	0.000	0.000
131	B	250	GLU	-1	-0.950	-0.981	23.623	-0.022	-0.022	0.000	0.000	0.000	0.000
132	B	251	SER	0	-0.077	-0.017	21.169	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	252	ASP	-1	-0.793	-0.892	17.747	-0.034	-0.034	0.000	0.000	0.000	0.000
134	B	253	LEU	0	-0.049	-0.028	16.834	0.018	0.018	0.000	0.000	0.000	0.000
135	B	254	LYS	1	0.910	0.981	21.273	0.031	0.031	0.000	0.000	0.000	0.000
136	B	255	HIS	0	0.002	-0.015	24.535	0.005	0.005	0.000	0.000	0.000	0.000
137	B	256	VAL	0	-0.015	0.014	20.014	0.004	0.004	0.000	0.000	0.000	0.000
138	B	257	GLN	0	-0.030	-0.013	23.361	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	258	ILE	0	-0.024	-0.014	22.673	0.010	0.010	0.000	0.000	0.000	0.000
140	B	259	SER	0	0.026	0.009	24.314	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	260	PRO	0	0.023	-0.020	26.522	0.002	0.002	0.000	0.000	0.000	0.000
142	B	261	ALA	0	0.068	0.042	26.425	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	262	LEU	0	0.043	0.037	20.221	0.000	0.000	0.000	0.000	0.000	0.000
144	B	263	TRP	0	-0.015	-0.016	24.592	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	264	THR	0	-0.069	-0.044	26.966	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	265	MET	0	-0.036	-0.007	24.125	0.000	0.000	0.000	0.000	0.000	0.000
147	B	266	VAL	0	-0.014	0.010	22.834	0.003	0.003	0.000	0.000	0.000	0.000
148	B	267	GLN	0	-0.095	-0.039	25.105	-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:6:ILE)