FMO DATABASE

FMODB ID: R5J88

Calculation Name: 4QTJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTJ

Chain ID: A

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1532834.618575
FMO2-HF: Nuclear repulsion	1471811.933449
FMO2-HF: Total energy	-61022.685126
FMO2-MP2: Total energy	-61203.056374

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(A:5:MET)

Summations of interaction energy for fragment #1(A:5:MET)

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.
-2.166	-3.393	9.408	-3.206	-4.975	0.016

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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	A	7	VAL	0	0.046	0.010	3.777	-0.722	0.593	-0.003	-0.527	-0.784	0.001
4	A	8	PRO	0	-0.056	-0.028	5.815	0.104	0.104	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.007	-0.008	9.684	0.096	0.096	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.052	-0.067	11.884	0.061	0.061	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.013	-0.018	13.634	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.021	0.022	15.339	0.021	0.021	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.010	-0.045	19.114	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.034	0.013	19.633	0.013	0.013	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.038	0.075	23.105	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.014	-0.021	26.833	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.033	-0.001	26.598	0.001	0.001	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.015	1.018	26.730	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.659	-0.813	23.687	0.045	0.045	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.032	0.009	22.101	0.008	0.008	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.015	-0.018	22.109	0.011	0.011	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.018	0.021	23.407	0.013	0.013	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.042	0.029	17.176	0.017	0.017	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.033	-0.030	18.999	0.025	0.025	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.060	0.040	20.033	0.005	0.005	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.109	0.047	18.291	0.003	0.003	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.037	-0.015	14.949	0.032	0.032	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.080	-0.049	17.125	0.033	0.033	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.890	-0.930	19.764	0.200	0.200	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.843	0.908	15.871	-0.360	-0.360	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.029	0.005	15.864	0.042	0.042	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.054	-0.025	13.908	0.007	0.007	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.876	-0.934	7.203	1.163	1.163	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.026	0.009	11.049	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.000	-0.010	7.688	0.051	0.051	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.011	-0.018	5.891	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.851	0.900	1.726	-1.250	-4.674	9.371	-2.335	-3.613	0.017
34	A	38	ARG	1	0.849	0.924	7.311	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.022	0.011	6.678	0.009	0.009	0.000	0.000	0.000	0.000
36	A	40	HIS	0	-0.021	-0.017	4.235	-0.158	-0.001	-0.001	-0.008	-0.148	0.000
37	A	41	GLU	-1	-0.953	-0.990	8.232	-0.445	-0.445	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.997	0.977	8.145	0.956	0.956	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.742	-0.849	3.528	-2.771	-2.046	0.041	-0.336	-0.430	-0.002
40	A	44	ARG	1	0.938	0.981	7.619	0.419	0.419	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.025	0.010	10.822	0.065	0.065	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.010	-0.003	7.746	0.052	0.052	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.016	0.007	6.046	0.124	0.124	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.088	-0.033	10.172	0.110	0.110	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.052	0.032	13.207	0.025	0.025	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.085	-0.081	15.722	0.019	0.019	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.043	0.019	16.977	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.029	-0.012	12.376	0.046	0.046	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.014	-0.013	13.921	0.000	0.000	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.006	0.006	9.092	0.031	0.031	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.027	0.010	13.060	0.009	0.009	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.003	0.007	12.056	0.009	0.009	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.058	0.030	13.766	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.924	-0.947	15.170	0.092	0.092	0.000	0.000	0.000	0.000
55	A	59	GLN	0	0.025	-0.002	16.607	0.021	0.021	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.030	0.024	14.756	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.012	-0.006	11.229	0.025	0.025	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.027	0.021	12.089	0.007	0.007	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.074	-0.029	9.984	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	64	LYS	1	1.002	0.993	14.380	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.936	0.956	17.150	0.016	0.016	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.051	0.032	9.617	0.031	0.031	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.029	-0.020	13.917	0.005	0.005	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.738	-0.851	13.271	-0.236	-0.236	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.024	-0.006	14.769	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.031	0.036	16.880	0.010	0.010	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.079	-0.036	19.622	0.014	0.014	0.000	0.000	0.000	0.000
68	A	72	TRP	0	-0.010	-0.020	19.011	0.014	0.014	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.048	0.029	24.554	0.004	0.004	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.015	-0.023	27.086	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.020	0.029	27.083	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.905	0.948	28.445	0.039	0.039	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.060	0.029	29.360	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.012	-0.012	29.544	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.013	0.013	30.117	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.938	0.966	28.939	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.014	0.006	23.674	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.023	0.000	25.025	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.003	-0.011	24.838	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.029	-0.024	23.469	0.003	0.003	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.049	0.029	25.017	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.817	-0.921	21.786	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.040	-0.024	24.689	0.010	0.010	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.848	-0.917	25.580	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.831	0.902	22.513	0.167	0.167	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.930	0.974	27.055	0.109	0.109	0.000	0.000	0.000	0.000
87	A	203	GLY	0	0.014	0.004	25.140	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	204	LEU	0	-0.037	-0.011	18.044	0.010	0.010	0.000	0.000	0.000	0.000
89	A	205	VAL	0	-0.018	-0.013	22.679	0.008	0.008	0.000	0.000	0.000	0.000
90	A	206	LYS	1	0.906	0.976	18.792	0.099	0.099	0.000	0.000	0.000	0.000
91	A	207	LYS	1	0.828	0.903	21.031	0.026	0.026	0.000	0.000	0.000	0.000
92	A	208	THR	0	-0.043	-0.010	19.811	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	209	ILE	0	0.034	0.012	21.349	0.003	0.003	0.000	0.000	0.000	0.000
94	A	210	THR	0	-0.052	-0.032	21.245	0.001	0.001	0.000	0.000	0.000	0.000
95	A	211	LEU	0	0.015	0.030	22.495	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	212	THR	0	-0.019	-0.024	23.322	0.008	0.008	0.000	0.000	0.000	0.000
97	A	213	THR	0	0.069	0.038	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	214	THR	0	-0.005	0.006	26.483	0.002	0.002	0.000	0.000	0.000	0.000
99	A	215	THR	0	0.063	0.013	23.846	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	216	LYS	1	0.940	0.981	26.324	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	217	GLU	-1	-0.823	-0.930	29.159	0.090	0.090	0.000	0.000	0.000	0.000
102	A	218	LEU	0	-0.069	-0.018	23.146	0.001	0.001	0.000	0.000	0.000	0.000
103	A	219	HIS	0	-0.018	-0.010	26.913	0.010	0.010	0.000	0.000	0.000	0.000
104	A	220	MET	0	-0.050	-0.019	22.105	0.010	0.010	0.000	0.000	0.000	0.000
105	A	221	GLU	-1	-0.934	-0.959	26.662	0.161	0.161	0.000	0.000	0.000	0.000
106	A	222	GLY	0	-0.036	-0.015	28.028	0.006	0.006	0.000	0.000	0.000	0.000
107	A	223	LYS	1	0.914	0.957	27.367	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	224	ALA	0	0.028	0.001	28.681	0.007	0.007	0.000	0.000	0.000	0.000
109	A	225	GLU	-1	-0.926	-0.959	24.198	0.147	0.147	0.000	0.000	0.000	0.000
110	A	226	LYS	1	0.950	0.981	24.832	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	227	GLN	0	0.001	-0.007	20.657	0.028	0.028	0.000	0.000	0.000	0.000
112	A	228	THR	0	-0.019	-0.022	20.849	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	229	ILE	0	0.037	0.027	18.085	0.010	0.010	0.000	0.000	0.000	0.000
114	A	230	HIS	1	0.815	0.910	16.644	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	231	LEU	0	0.049	0.035	16.801	0.010	0.010	0.000	0.000	0.000	0.000
116	A	232	ILE	0	-0.037	-0.036	15.301	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	233	SER	0	-0.005	-0.001	16.494	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	234	TYR	0	0.000	-0.037	14.540	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	235	TYR	0	0.041	0.033	18.947	0.010	0.010	0.000	0.000	0.000	0.000
120	A	236	SER	0	0.055	0.047	21.238	0.000	0.000	0.000	0.000	0.000	0.000
121	A	237	LYS	1	0.953	0.958	23.785	0.046	0.046	0.000	0.000	0.000	0.000
122	A	238	GLN	0	0.035	0.022	25.823	0.003	0.003	0.000	0.000	0.000	0.000
123	A	239	ASP	-1	-0.829	-0.894	21.701	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	240	ILE	0	-0.068	-0.023	24.173	0.007	0.007	0.000	0.000	0.000	0.000
125	A	241	ASP	-1	-0.890	-0.953	26.606	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	242	SER	0	-0.072	-0.045	26.228	0.006	0.006	0.000	0.000	0.000	0.000
127	A	243	GLY	0	0.044	0.029	27.388	0.003	0.003	0.000	0.000	0.000	0.000
128	A	244	LYS	1	0.912	0.964	19.739	0.094	0.094	0.000	0.000	0.000	0.000
129	A	245	LEU	0	-0.070	-0.027	19.267	0.004	0.004	0.000	0.000	0.000	0.000
130	A	246	GLN	0	0.043	0.021	21.926	0.008	0.008	0.000	0.000	0.000	0.000
131	A	247	ARG	1	0.807	0.886	22.323	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	248	PRO	0	-0.002	0.063	21.107	0.003	0.003	0.000	0.000	0.000	0.000
133	A	249	SER	0	-0.132	-0.095	22.821	0.006	0.006	0.000	0.000	0.000	0.000
134	A	250	GLU	-1	-0.959	-0.985	26.411	0.027	0.027	0.000	0.000	0.000	0.000
135	A	251	SER	0	0.017	0.006	23.375	0.008	0.008	0.000	0.000	0.000	0.000
136	A	252	ASP	-1	-0.749	-0.873	19.367	0.121	0.121	0.000	0.000	0.000	0.000
137	A	253	LEU	0	-0.068	-0.030	19.411	0.012	0.012	0.000	0.000	0.000	0.000
138	A	254	LYS	1	0.938	0.991	23.286	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	255	HIS	0	-0.047	-0.048	26.472	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	256	VAL	0	0.000	0.032	22.662	0.003	0.003	0.000	0.000	0.000	0.000
141	A	257	GLN	0	0.019	-0.002	26.081	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	258	ILE	0	-0.071	-0.028	26.387	0.005	0.005	0.000	0.000	0.000	0.000
143	A	259	SER	0	0.023	0.006	27.528	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	260	PRO	0	0.028	-0.011	29.429	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	261	ALA	0	0.088	0.038	28.962	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	262	LEU	0	0.052	0.036	24.217	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	263	TRP	0	-0.022	-0.022	28.147	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	264	THR	0	-0.074	-0.045	31.035	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	265	MET	0	0.033	0.028	26.164	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	266	VAL	0	-0.030	-0.023	27.769	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	267	GLN	0	-0.118	-0.057	29.776	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	268	GLU	-1	-0.908	-0.948	30.895	0.057	0.057	0.000	0.000	0.000	0.000
153	A	269	ASN	0	-0.086	-0.030	26.949	0.000	0.000	0.000	0.000	0.000	0.000
154	A	270	SER	0	-0.026	-0.010	31.310	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)