FMO DATABASE

FMODB ID: 7GR6K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1445094.983016
FMO2-HF: Nuclear repulsion	1386854.99383
FMO2-HF: Total energy	-58239.989186
FMO2-MP2: Total energy	-58413.206309

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.
-11.523	-4.372	2.948	-3.452	-6.645	-0.012

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 : 0.018 / q_NPA : 0.005

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	-0.062	-0.019	3.907	-1.044	0.837	-0.005	-0.979	-0.896	0.002
4	B	9	THR	0	-0.012	-0.022	6.359	0.107	0.107	0.000	0.000	0.000	0.000
5	B	10	TYR	0	-0.023	-0.041	8.227	0.159	0.159	0.000	0.000	0.000	0.000
6	B	11	ASN	0	-0.037	-0.028	10.914	-0.003	-0.003	0.000	0.000	0.000	0.000
7	B	12	GLY	0	0.046	0.031	13.393	0.060	0.060	0.000	0.000	0.000	0.000
8	B	13	TYR	0	-0.026	-0.032	16.312	0.003	0.003	0.000	0.000	0.000	0.000
9	B	14	ILE	0	0.018	-0.001	16.559	0.005	0.005	0.000	0.000	0.000	0.000
10	B	15	HIS	0	0.023	0.031	19.236	0.021	0.021	0.000	0.000	0.000	0.000
11	B	16	ASN	0	0.000	-0.012	22.987	0.023	0.023	0.000	0.000	0.000	0.000
12	B	17	THR	0	0.080	0.012	22.281	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	18	ARG	1	0.932	0.978	22.248	0.139	0.139	0.000	0.000	0.000	0.000
14	B	19	ASP	-1	-0.721	-0.847	20.033	-0.226	-0.226	0.000	0.000	0.000	0.000
15	B	20	ALA	0	0.032	0.006	17.582	-0.032	-0.032	0.000	0.000	0.000	0.000
16	B	21	LEU	0	-0.017	-0.011	17.822	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	22	ALA	0	0.030	0.024	19.685	0.004	0.004	0.000	0.000	0.000	0.000
18	B	23	VAL	0	0.022	0.014	13.327	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	24	ILE	0	-0.025	-0.018	14.649	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.003	-0.003	16.275	0.031	0.031	0.000	0.000	0.000	0.000
21	B	26	GLN	0	0.058	0.022	15.199	0.045	0.045	0.000	0.000	0.000	0.000
22	B	27	VAL	0	-0.031	-0.011	11.108	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	28	LEU	0	-0.066	-0.030	13.601	0.039	0.039	0.000	0.000	0.000	0.000
24	B	29	ASP	-1	-0.854	-0.906	16.466	-0.120	-0.120	0.000	0.000	0.000	0.000
25	B	30	LYS	1	0.785	0.871	13.474	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	31	GLN	0	-0.048	-0.019	13.747	-0.050	-0.050	0.000	0.000	0.000	0.000
27	B	32	LEU	0	-0.054	-0.031	11.085	-0.076	-0.076	0.000	0.000	0.000	0.000
28	B	33	GLU	-1	-0.853	-0.923	5.940	-0.568	-0.568	0.000	0.000	0.000	0.000
29	B	34	PRO	0	-0.019	0.013	7.293	-0.217	-0.217	0.000	0.000	0.000	0.000
30	B	35	VAL	0	-0.034	-0.019	2.855	-0.540	0.042	0.159	-0.196	-0.544	0.000
31	B	36	SER	0	0.010	-0.006	4.890	0.788	0.788	0.000	0.000	0.000	0.000
32	B	37	ARG	1	0.808	0.860	2.363	-9.472	-7.985	1.787	-0.783	-2.491	0.002
33	B	38	ARG	1	0.901	0.941	4.735	-0.919	-0.841	-0.001	-0.003	-0.074	0.000
34	B	39	PRO	0	-0.003	0.020	4.746	1.056	1.192	-0.001	-0.006	-0.129	0.000
35	B	40	HIS	0	0.063	0.011	5.827	-0.552	-0.552	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.786	-0.886	7.862	0.269	0.269	0.000	0.000	0.000	0.000
37	B	42	ARG	1	0.914	0.953	7.868	-0.726	-0.726	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.714	-0.815	2.654	1.125	3.407	0.897	-1.259	-1.921	-0.016
39	B	44	ARG	1	0.758	0.848	6.496	-0.892	-0.892	0.000	0.000	0.000	0.000
40	B	45	GLY	0	0.032	0.026	8.775	-0.082	-0.082	0.000	0.000	0.000	0.000
41	B	46	VAL	0	0.005	0.001	7.000	0.007	0.007	0.000	0.000	0.000	0.000
42	B	47	LEU	0	-0.031	0.002	2.905	-0.478	0.103	0.114	-0.218	-0.477	0.000
43	B	48	ILE	0	-0.070	-0.033	7.494	0.094	0.094	0.000	0.000	0.000	0.000
44	B	49	VAL	0	0.033	0.021	10.433	0.130	0.130	0.000	0.000	0.000	0.000
45	B	50	SER	0	-0.051	-0.070	12.977	-0.038	-0.038	0.000	0.000	0.000	0.000
46	B	51	GLY	0	0.021	0.006	14.733	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	52	SER	0	-0.050	-0.017	9.122	-0.058	-0.058	0.000	0.000	0.000	0.000
48	B	53	VAL	0	-0.018	-0.017	10.448	0.190	0.190	0.000	0.000	0.000	0.000
49	B	54	PHE	0	0.001	-0.007	4.532	-0.197	-0.129	-0.001	-0.007	-0.060	0.000
50	B	55	VAL	0	0.049	0.020	8.282	0.196	0.196	0.000	0.000	0.000	0.000
51	B	56	PHE	0	-0.003	0.011	8.249	0.022	0.022	0.000	0.000	0.000	0.000
52	B	57	ILE	0	0.093	0.035	10.106	-0.076	-0.076	0.000	0.000	0.000	0.000
53	B	58	GLU	-1	-0.850	-0.888	12.684	0.409	0.409	0.000	0.000	0.000	0.000
54	B	59	GLN	0	0.010	-0.005	14.756	0.094	0.094	0.000	0.000	0.000	0.000
55	B	60	SER	0	0.006	0.011	12.570	0.014	0.014	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.001	-0.007	9.072	0.117	0.117	0.000	0.000	0.000	0.000
57	B	62	GLY	0	0.005	0.014	10.737	0.176	0.176	0.000	0.000	0.000	0.000
58	B	63	ILE	0	-0.084	-0.042	7.362	-0.050	-0.050	0.000	0.000	0.000	0.000
59	B	64	LYS	1	0.899	0.942	11.940	-0.492	-0.492	0.000	0.000	0.000	0.000
60	B	65	ARG	1	0.956	0.979	14.100	-0.318	-0.318	0.000	0.000	0.000	0.000
61	B	66	TRP	0	0.063	0.041	4.779	0.226	0.282	-0.001	-0.001	-0.053	0.000
62	B	67	THR	0	-0.030	-0.013	10.010	0.004	0.004	0.000	0.000	0.000	0.000
63	B	68	ASP	-1	-0.723	-0.824	9.611	0.037	0.037	0.000	0.000	0.000	0.000
64	B	69	GLY	0	0.009	-0.006	11.615	0.065	0.065	0.000	0.000	0.000	0.000
65	B	70	ILE	0	-0.012	0.022	14.318	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	71	SER	0	-0.001	0.009	17.023	0.028	0.028	0.000	0.000	0.000	0.000
67	B	72	TRP	0	0.005	-0.035	15.354	-0.034	-0.034	0.000	0.000	0.000	0.000
68	B	73	SER	0	0.008	0.006	20.705	0.010	0.010	0.000	0.000	0.000	0.000
69	B	74	PRO	0	0.017	-0.003	22.894	0.007	0.007	0.000	0.000	0.000	0.000
70	B	75	SER	0	0.023	0.037	22.367	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	76	ARG	1	0.864	0.926	23.939	0.015	0.015	0.000	0.000	0.000	0.000
72	B	77	ILE	0	0.056	0.029	24.513	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	78	GLN	0	0.038	0.018	24.158	-0.016	-0.016	0.000	0.000	0.000	0.000
74	B	79	GLY	0	0.051	0.027	25.221	-0.010	-0.010	0.000	0.000	0.000	0.000
75	B	80	ARG	1	0.875	0.916	24.007	0.040	0.040	0.000	0.000	0.000	0.000
76	B	81	PHE	0	0.012	0.027	18.536	0.007	0.007	0.000	0.000	0.000	0.000
77	B	82	LEU	0	-0.024	-0.005	20.335	0.012	0.012	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.016	-0.020	19.910	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	84	TYR	0	-0.008	-0.013	18.402	0.035	0.035	0.000	0.000	0.000	0.000
80	B	85	GLY	0	0.038	0.022	20.572	-0.026	-0.026	0.000	0.000	0.000	0.000
81	B	86	GLU	-1	-0.839	-0.919	18.949	-0.133	-0.133	0.000	0.000	0.000	0.000
82	B	87	LEU	0	-0.072	-0.025	21.257	0.007	0.007	0.000	0.000	0.000	0.000
83	B	202	ASN	0	-0.007	-0.017	25.387	0.008	0.008	0.000	0.000	0.000	0.000
84	B	203	GLY	0	0.038	0.028	22.458	-0.015	-0.015	0.000	0.000	0.000	0.000
85	B	204	LEU	0	-0.043	-0.019	14.657	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	205	VAL	0	-0.046	-0.027	18.832	0.040	0.040	0.000	0.000	0.000	0.000
87	B	206	LYS	1	0.850	0.937	13.800	-0.057	-0.057	0.000	0.000	0.000	0.000
88	B	207	LYS	1	0.803	0.909	16.127	0.196	0.196	0.000	0.000	0.000	0.000
89	B	208	THR	0	-0.004	0.003	14.946	-0.034	-0.034	0.000	0.000	0.000	0.000
90	B	209	ILE	0	-0.007	-0.001	16.421	0.007	0.007	0.000	0.000	0.000	0.000
91	B	210	THR	0	-0.015	-0.013	16.574	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	211	LEU	0	-0.031	-0.003	18.019	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	212	THR	0	0.019	-0.001	19.338	0.015	0.015	0.000	0.000	0.000	0.000
94	B	213	THR	0	0.029	0.023	20.446	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	214	THR	0	0.003	-0.025	22.301	0.017	0.017	0.000	0.000	0.000	0.000
96	B	215	THR	0	0.006	0.008	25.137	0.008	0.008	0.000	0.000	0.000	0.000
97	B	216	LYS	1	0.863	0.903	24.379	-0.027	-0.027	0.000	0.000	0.000	0.000
98	B	217	GLU	-1	-0.831	-0.933	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	218	LEU	0	-0.016	0.001	21.498	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	219	HIS	0	-0.014	0.001	19.719	-0.013	-0.013	0.000	0.000	0.000	0.000
101	B	220	MET	0	0.019	0.005	13.276	0.006	0.006	0.000	0.000	0.000	0.000
102	B	221	GLU	-1	-0.876	-0.908	16.719	0.065	0.065	0.000	0.000	0.000	0.000
103	B	222	GLY	0	0.033	0.006	20.460	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	223	LYN	0	0.022	0.015	22.645	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	224	ALA	0	-0.016	-0.007	24.446	0.015	0.015	0.000	0.000	0.000	0.000
106	B	225	GLU	-1	-0.818	-0.859	21.492	0.173	0.173	0.000	0.000	0.000	0.000
107	B	226	LYS	1	0.826	0.882	22.497	-0.165	-0.165	0.000	0.000	0.000	0.000
108	B	227	GLN	0	-0.035	-0.014	17.252	0.045	0.045	0.000	0.000	0.000	0.000
109	B	228	THR	0	-0.027	-0.022	17.872	-0.037	-0.037	0.000	0.000	0.000	0.000
110	B	229	ILE	0	0.007	0.011	14.165	0.056	0.056	0.000	0.000	0.000	0.000
111	B	230	HIS	0	-0.031	-0.025	12.828	-0.045	-0.045	0.000	0.000	0.000	0.000
112	B	231	LEU	0	0.035	0.023	12.323	-0.022	-0.022	0.000	0.000	0.000	0.000
113	B	232	ILE	0	-0.059	-0.037	10.480	0.067	0.067	0.000	0.000	0.000	0.000
114	B	233	SER	0	0.001	-0.005	11.405	-0.112	-0.112	0.000	0.000	0.000	0.000
115	B	234	TYR	0	0.003	-0.034	10.167	0.098	0.098	0.000	0.000	0.000	0.000
116	B	235	TYR	0	0.013	0.013	14.618	-0.051	-0.051	0.000	0.000	0.000	0.000
117	B	236	SER	0	0.058	0.003	17.745	0.041	0.041	0.000	0.000	0.000	0.000
118	B	237	LYS	1	0.834	0.890	21.146	0.134	0.134	0.000	0.000	0.000	0.000
119	B	238	GLN	0	0.084	0.032	23.836	0.005	0.005	0.000	0.000	0.000	0.000
120	B	239	ASP	-1	-0.765	-0.798	20.342	-0.350	-0.350	0.000	0.000	0.000	0.000
121	B	240	ILE	0	-0.023	-0.002	20.851	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	241	ASP	-1	-0.838	-0.902	24.191	-0.154	-0.154	0.000	0.000	0.000	0.000
123	B	242	SER	0	-0.056	-0.047	25.140	0.000	0.000	0.000	0.000	0.000	0.000
124	B	243	GLY	0	0.010	0.010	25.467	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	244	LYS	1	0.862	0.934	17.899	0.422	0.422	0.000	0.000	0.000	0.000
126	B	245	LEU	0	-0.058	-0.021	17.394	-0.043	-0.043	0.000	0.000	0.000	0.000
127	B	246	GLN	0	-0.013	-0.015	20.204	0.042	0.042	0.000	0.000	0.000	0.000
128	B	247	ARG	1	0.742	0.842	20.071	0.169	0.169	0.000	0.000	0.000	0.000
129	B	248	PRO	0	0.102	0.077	18.106	0.013	0.013	0.000	0.000	0.000	0.000
130	B	249	SER	0	-0.044	-0.043	20.218	0.018	0.018	0.000	0.000	0.000	0.000
131	B	250	GLU	-1	-0.885	-0.931	23.402	-0.159	-0.159	0.000	0.000	0.000	0.000
132	B	251	SER	0	0.024	0.004	20.214	0.016	0.016	0.000	0.000	0.000	0.000
133	B	252	ASP	-1	-0.795	-0.884	17.755	-0.436	-0.436	0.000	0.000	0.000	0.000
134	B	253	LEU	0	-0.015	-0.005	16.332	0.019	0.019	0.000	0.000	0.000	0.000
135	B	254	LYS	1	0.793	0.922	20.968	0.230	0.230	0.000	0.000	0.000	0.000
136	B	255	HIS	0	0.031	0.003	24.461	0.028	0.028	0.000	0.000	0.000	0.000
137	B	256	VAL	0	-0.022	0.005	19.998	0.019	0.019	0.000	0.000	0.000	0.000
138	B	257	GLN	0	-0.041	-0.013	23.262	0.013	0.013	0.000	0.000	0.000	0.000
139	B	258	ILE	0	-0.029	-0.018	22.316	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	259	SER	0	0.011	0.000	23.644	0.016	0.016	0.000	0.000	0.000	0.000
141	B	260	PRO	0	0.026	-0.011	26.184	0.002	0.002	0.000	0.000	0.000	0.000
142	B	261	ALA	0	0.037	0.035	26.340	0.005	0.005	0.000	0.000	0.000	0.000
143	B	262	LEU	0	0.058	0.033	19.888	0.012	0.012	0.000	0.000	0.000	0.000
144	B	263	TRP	0	-0.023	-0.014	24.202	0.004	0.004	0.000	0.000	0.000	0.000
145	B	264	THR	0	-0.069	-0.048	26.658	0.008	0.008	0.000	0.000	0.000	0.000
146	B	265	MET	0	-0.010	0.023	23.639	0.011	0.011	0.000	0.000	0.000	0.000
147	B	266	VAL	0	0.040	0.034	22.867	0.009	0.009	0.000	0.000	0.000	0.000
148	B	267	GLN	0	-0.115	-0.047	24.724	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ILE)