FMO DATABASE

FMODB ID: 76YGK

Calculation Name: 4NQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CW19

Base Structure: X-ray

Registration Date: 2023-09-22

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1461895.672967
FMO2-HF: Nuclear repulsion	1401967.135437
FMO2-HF: Total energy	-59928.537531
FMO2-MP2: Total energy	-60103.932971

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:151:LEU)

Summations of interaction energy for fragment #1(A:151:LEU)

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.
0.504	2.458	-0.019	-0.82	-1.116	0.001

Interaction energy analysis for fragmet #1(A:151:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.027

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	153	PRO	0	0.008	-0.002	3.874	1.369	2.929	-0.017	-0.760	-0.784	0.001
4	A	154	ALA	0	0.017	0.017	6.844	0.170	0.170	0.000	0.000	0.000	0.000
5	A	155	ASP	-1	-0.843	-0.902	4.131	-0.153	-0.012	-0.001	-0.018	-0.122	0.000
6	A	156	ALA	0	-0.033	-0.010	4.385	-0.053	0.162	0.000	-0.042	-0.173	0.000
7	A	157	LEU	0	0.019	0.021	5.744	-0.784	-0.746	-0.001	0.000	-0.037	0.000
8	A	158	ARG	1	0.907	0.954	8.674	-0.542	-0.542	0.000	0.000	0.000	0.000
9	A	159	VAL	0	-0.013	-0.008	6.201	-0.247	-0.247	0.000	0.000	0.000	0.000
10	A	160	ALA	0	0.010	0.012	8.889	-0.236	-0.236	0.000	0.000	0.000	0.000
11	A	161	GLU	-1	-0.941	-0.977	11.021	0.318	0.318	0.000	0.000	0.000	0.000
12	A	162	ASP	-1	-0.848	-0.931	11.797	0.293	0.293	0.000	0.000	0.000	0.000
13	A	163	HIS	0	-0.024	-0.029	9.972	-0.184	-0.184	0.000	0.000	0.000	0.000
14	A	164	PHE	0	-0.010	-0.011	14.145	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	165	LEU	0	-0.002	-0.019	16.577	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	166	ARG	1	0.763	0.867	16.845	-0.215	-0.215	0.000	0.000	0.000	0.000
17	A	167	HIS	0	-0.017	-0.024	15.279	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	168	MET	0	0.007	0.006	19.766	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	169	PRO	0	-0.002	-0.002	21.828	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	170	ASP	-1	-0.758	-0.839	23.466	0.134	0.134	0.000	0.000	0.000	0.000
21	A	171	ALA	0	-0.025	-0.009	23.485	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	172	ARG	1	0.871	0.914	25.458	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	173	ASP	-1	-0.869	-0.930	28.021	0.109	0.109	0.000	0.000	0.000	0.000
24	A	174	PHE	0	-0.033	-0.022	26.009	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	175	ALA	0	0.005	0.000	30.375	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	176	ASP	-1	-0.818	-0.898	32.230	0.089	0.089	0.000	0.000	0.000	0.000
27	A	177	VAL	0	0.004	0.003	33.351	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	178	ALA	0	-0.015	-0.013	34.521	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	179	LYS	1	0.844	0.920	35.956	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	180	TYR	0	0.009	0.010	38.085	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	181	LEU	0	-0.051	-0.033	37.213	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	182	VAL	0	-0.016	-0.007	39.996	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	183	ALA	0	-0.014	0.002	42.429	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	184	LYS	1	0.866	0.937	43.585	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	185	GLY	0	0.043	0.024	45.480	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	186	ASN	0	-0.046	-0.024	42.410	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	187	LEU	0	0.074	0.026	41.611	0.004	0.004	0.000	0.000	0.000	0.000
38	A	188	HIS	0	0.024	0.011	40.748	0.005	0.005	0.000	0.000	0.000	0.000
39	A	189	LEU	0	0.008	-0.009	38.292	0.003	0.003	0.000	0.000	0.000	0.000
40	A	190	ALA	0	0.018	0.030	36.925	0.005	0.005	0.000	0.000	0.000	0.000
41	A	191	ALA	0	0.018	0.008	36.079	0.006	0.006	0.000	0.000	0.000	0.000
42	A	192	PHE	0	-0.037	-0.017	32.016	0.005	0.005	0.000	0.000	0.000	0.000
43	A	193	ASN	0	-0.006	-0.017	32.404	0.007	0.007	0.000	0.000	0.000	0.000
44	A	194	LEU	0	0.028	0.009	31.384	0.008	0.008	0.000	0.000	0.000	0.000
45	A	195	HIS	0	-0.045	-0.037	28.280	0.006	0.006	0.000	0.000	0.000	0.000
46	A	196	GLN	0	-0.011	-0.020	26.957	0.001	0.001	0.000	0.000	0.000	0.000
47	A	197	ALA	0	0.037	0.033	26.679	0.013	0.013	0.000	0.000	0.000	0.000
48	A	198	VAL	0	-0.011	-0.002	26.481	0.015	0.015	0.000	0.000	0.000	0.000
49	A	199	GLU	-1	-0.898	-0.933	24.012	0.121	0.121	0.000	0.000	0.000	0.000
50	A	200	THR	0	-0.003	-0.025	22.301	0.014	0.014	0.000	0.000	0.000	0.000
51	A	201	ALA	0	0.029	0.025	21.289	0.025	0.025	0.000	0.000	0.000	0.000
52	A	202	TYR	0	-0.011	-0.035	20.720	0.023	0.023	0.000	0.000	0.000	0.000
53	A	203	ASN	0	0.020	0.019	18.124	0.028	0.028	0.000	0.000	0.000	0.000
54	A	204	CYS	0	0.021	0.024	16.727	0.037	0.037	0.000	0.000	0.000	0.000
55	A	205	TYR	0	-0.005	0.014	16.098	0.067	0.067	0.000	0.000	0.000	0.000
56	A	206	LEU	0	-0.032	-0.010	14.674	0.066	0.066	0.000	0.000	0.000	0.000
57	A	207	LEU	0	-0.021	0.012	12.227	0.082	0.082	0.000	0.000	0.000	0.000
58	A	208	THR	0	0.002	-0.009	11.127	0.131	0.131	0.000	0.000	0.000	0.000
59	A	209	LEU	0	0.004	0.008	11.117	0.168	0.168	0.000	0.000	0.000	0.000
60	A	210	THR	0	-0.122	-0.082	8.992	0.005	0.005	0.000	0.000	0.000	0.000
61	A	211	ASN	0	0.017	0.026	5.314	-0.077	-0.077	0.000	0.000	0.000	0.000
62	A	212	TYR	0	0.007	0.006	8.817	-0.174	-0.174	0.000	0.000	0.000	0.000
63	A	213	SER	0	0.022	-0.015	11.079	0.009	0.009	0.000	0.000	0.000	0.000
64	A	214	PRO	0	-0.019	-0.013	14.827	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	215	ALA	0	0.024	0.033	16.646	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	216	SER	0	-0.061	-0.034	18.278	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	217	HIS	0	-0.004	-0.017	18.103	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	218	ASN	0	0.038	0.024	21.891	0.007	0.007	0.000	0.000	0.000	0.000
69	A	219	MET	0	0.062	0.044	23.717	0.013	0.013	0.000	0.000	0.000	0.000
70	A	220	LYS	1	0.933	0.968	25.183	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	221	PHE	0	0.013	0.011	18.431	0.007	0.007	0.000	0.000	0.000	0.000
72	A	222	LEU	0	0.046	0.023	19.147	0.012	0.012	0.000	0.000	0.000	0.000
73	A	223	ARG	1	0.829	0.926	20.707	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	224	GLY	0	-0.023	-0.011	22.643	0.010	0.010	0.000	0.000	0.000	0.000
75	A	225	LEU	0	-0.017	-0.013	16.325	0.004	0.004	0.000	0.000	0.000	0.000
76	A	226	SER	0	-0.016	-0.020	18.299	0.035	0.035	0.000	0.000	0.000	0.000
77	A	227	GLU	-1	-0.747	-0.857	19.638	0.158	0.158	0.000	0.000	0.000	0.000
78	A	228	GLY	0	-0.004	0.014	20.060	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	229	ARG	1	0.862	0.924	11.787	-0.583	-0.583	0.000	0.000	0.000	0.000
80	A	230	ASP	-1	-0.780	-0.889	17.711	0.268	0.268	0.000	0.000	0.000	0.000
81	A	231	ARG	1	0.844	0.913	20.651	-0.204	-0.204	0.000	0.000	0.000	0.000
82	A	232	ARG	1	0.786	0.860	21.879	-0.268	-0.268	0.000	0.000	0.000	0.000
83	A	233	LEU	0	0.006	0.008	20.914	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	234	ILE	0	-0.057	-0.032	25.221	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	235	ASP	-1	-0.915	-0.956	27.940	0.127	0.127	0.000	0.000	0.000	0.000
86	A	236	ILE	0	-0.036	0.001	27.287	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	237	TRP	0	-0.037	-0.026	27.917	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	238	PRO	0	0.035	0.031	32.215	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	239	ARG	1	0.949	0.949	30.878	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	240	ASP	-1	-0.799	-0.883	37.282	0.069	0.069	0.000	0.000	0.000	0.000
91	A	241	ARG	1	0.852	0.913	40.318	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	242	GLN	0	0.059	0.030	40.778	0.004	0.004	0.000	0.000	0.000	0.000
93	A	243	ARG	1	0.840	0.885	41.111	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	244	PHE	0	0.028	0.025	37.417	0.000	0.000	0.000	0.000	0.000	0.000
95	A	245	THR	0	0.028	0.011	36.392	0.005	0.005	0.000	0.000	0.000	0.000
96	A	246	THR	0	-0.038	-0.011	37.518	0.000	0.000	0.000	0.000	0.000	0.000
97	A	247	TRP	0	0.006	-0.005	38.766	0.000	0.000	0.000	0.000	0.000	0.000
98	A	248	TYR	0	0.022	0.017	28.641	0.000	0.000	0.000	0.000	0.000	0.000
99	A	249	ASN	0	-0.023	-0.016	34.369	0.006	0.006	0.000	0.000	0.000	0.000
100	A	250	ILE	0	-0.017	-0.002	36.140	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	251	MET	0	0.016	0.022	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	252	ASN	0	-0.049	-0.035	30.640	0.006	0.006	0.000	0.000	0.000	0.000
103	A	253	GLU	-1	-0.860	-0.951	32.883	0.057	0.057	0.000	0.000	0.000	0.000
104	A	254	ALA	0	-0.009	0.000	34.979	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	255	TYR	0	0.030	0.032	28.401	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	256	VAL	0	0.003	0.002	32.962	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	257	LYS	1	0.850	0.935	35.415	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	258	ALA	0	0.019	0.026	37.966	0.001	0.001	0.000	0.000	0.000	0.000
109	A	259	ARG	1	0.865	0.930	32.235	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	260	TYR	0	0.024	0.014	35.594	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	261	SER	0	-0.047	-0.035	41.211	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	262	LYS	1	0.920	0.946	43.290	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	263	ARG	1	0.971	0.996	45.955	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	264	PHE	0	-0.018	-0.013	38.642	0.000	0.000	0.000	0.000	0.000	0.000
115	A	265	GLU	-1	-0.870	-0.924	44.271	0.039	0.039	0.000	0.000	0.000	0.000
116	A	266	VAL	0	-0.016	-0.005	40.724	0.002	0.002	0.000	0.000	0.000	0.000
117	A	267	SER	0	0.017	0.009	43.926	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	268	GLU	-1	-0.779	-0.907	43.723	0.055	0.055	0.000	0.000	0.000	0.000
119	A	269	GLU	-1	-0.844	-0.884	43.781	0.057	0.057	0.000	0.000	0.000	0.000
120	A	270	ALA	0	-0.014	-0.003	41.127	0.004	0.004	0.000	0.000	0.000	0.000
121	A	271	LEU	0	0.055	0.014	38.503	0.005	0.005	0.000	0.000	0.000	0.000
122	A	272	THR	0	-0.031	-0.005	38.942	0.004	0.004	0.000	0.000	0.000	0.000
123	A	273	TRP	0	0.053	0.018	35.798	0.005	0.005	0.000	0.000	0.000	0.000
124	A	274	LEU	0	-0.030	-0.026	34.555	0.006	0.006	0.000	0.000	0.000	0.000
125	A	275	GLN	0	-0.004	-0.007	34.316	0.008	0.008	0.000	0.000	0.000	0.000
126	A	276	GLU	-1	-0.852	-0.909	34.398	0.092	0.092	0.000	0.000	0.000	0.000
127	A	277	ARG	1	0.782	0.888	32.529	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	278	THR	0	0.007	-0.011	29.626	0.010	0.010	0.000	0.000	0.000	0.000
129	A	279	ALA	0	0.007	0.011	29.440	0.011	0.011	0.000	0.000	0.000	0.000
130	A	280	GLU	-1	-0.828	-0.911	29.958	0.139	0.139	0.000	0.000	0.000	0.000
131	A	281	LEU	0	0.002	0.006	24.663	0.012	0.012	0.000	0.000	0.000	0.000
132	A	282	HIS	0	-0.026	-0.027	25.371	0.017	0.017	0.000	0.000	0.000	0.000
133	A	283	LYS	1	0.809	0.901	25.219	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	284	LEU	0	-0.001	0.015	25.365	0.014	0.014	0.000	0.000	0.000	0.000
135	A	285	VAL	0	0.017	0.004	20.170	0.023	0.023	0.000	0.000	0.000	0.000
136	A	286	GLU	-1	-0.788	-0.873	20.667	0.250	0.250	0.000	0.000	0.000	0.000
137	A	287	THR	0	-0.044	-0.030	21.405	0.016	0.016	0.000	0.000	0.000	0.000
138	A	288	LEU	0	-0.015	-0.011	19.096	0.024	0.024	0.000	0.000	0.000	0.000
139	A	289	CYS	0	-0.068	-0.043	16.515	0.043	0.043	0.000	0.000	0.000	0.000
140	A	290	ARG	1	0.845	0.916	17.117	-0.233	-0.233	0.000	0.000	0.000	0.000
141	A	291	GLU	-1	-0.842	-0.881	18.993	0.283	0.283	0.000	0.000	0.000	0.000
142	A	292	HIS	0	-0.092	-0.052	10.011	-0.197	-0.197	0.000	0.000	0.000	0.000
143	A	293	ILE	0	0.019	0.006	14.092	0.028	0.028	0.000	0.000	0.000	0.000
144	A	294	GLU	-1	-0.832	-0.904	9.035	1.491	1.491	0.000	0.000	0.000	0.000
145	A	295	LYS	1	0.870	0.941	12.447	-0.517	-0.517	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:151:LEU)