FMO DATABASE

FMODB ID: MNR3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1457509.858857
FMO2-HF: Nuclear repulsion	1397581.849424
FMO2-HF: Total energy	-59928.009434
FMO2-MP2: Total energy	-60103.401517

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.
-0.715	1.369	-0.018	-0.926	-1.141	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 : -0.025 / q_NPA : -0.030

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	-0.011	-0.005	3.892	0.279	1.885	-0.018	-0.836	-0.753	0.001
4	A	154	ALA	0	0.024	0.022	6.769	0.210	0.210	0.000	0.000	0.000	0.000
5	A	155	ASP	-1	-0.849	-0.900	4.373	-0.911	-0.762	-0.001	-0.016	-0.131	0.000
6	A	156	ALA	0	-0.034	-0.024	4.167	-0.073	0.199	0.002	-0.073	-0.201	0.000
7	A	157	LEU	0	0.018	0.027	5.670	-0.582	-0.525	-0.001	-0.001	-0.056	0.000
8	A	158	ARG	1	0.987	0.998	8.902	-0.332	-0.332	0.000	0.000	0.000	0.000
9	A	159	VAL	0	-0.004	-0.013	6.076	-0.129	-0.129	0.000	0.000	0.000	0.000
10	A	160	ALA	0	-0.001	0.006	8.811	-0.194	-0.194	0.000	0.000	0.000	0.000
11	A	161	GLU	-1	-0.935	-0.973	10.694	0.280	0.280	0.000	0.000	0.000	0.000
12	A	162	ASP	-1	-0.922	-0.966	11.781	0.209	0.209	0.000	0.000	0.000	0.000
13	A	163	HIS	0	-0.028	-0.035	9.583	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	164	PHE	0	0.029	-0.003	14.065	-0.086	-0.086	0.000	0.000	0.000	0.000
15	A	165	LEU	0	0.009	-0.010	16.531	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	166	ARG	1	0.772	0.883	16.725	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	167	HIS	0	-0.013	-0.018	15.747	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	168	MET	0	0.018	0.013	19.836	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	169	PRO	0	-0.021	-0.020	21.386	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	170	ASP	-1	-0.759	-0.842	23.226	0.105	0.105	0.000	0.000	0.000	0.000
21	A	171	ALA	0	-0.037	-0.012	23.652	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	172	ARG	1	0.849	0.904	25.534	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	173	ASP	-1	-0.846	-0.921	27.874	0.093	0.093	0.000	0.000	0.000	0.000
24	A	174	PHE	0	-0.053	-0.023	25.826	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	175	ALA	0	-0.005	-0.016	30.006	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	176	ASP	-1	-0.845	-0.908	31.918	0.085	0.085	0.000	0.000	0.000	0.000
27	A	177	VAL	0	-0.040	-0.017	33.359	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	178	ALA	0	-0.013	-0.008	34.442	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	179	LYS	1	0.943	0.973	36.211	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	180	TYR	0	-0.011	-0.006	37.956	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	181	LEU	0	-0.041	-0.033	37.292	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	182	VAL	0	-0.019	-0.007	40.002	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	183	ALA	0	-0.006	0.007	42.352	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	184	LYS	1	0.848	0.920	43.267	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	185	GLY	0	0.056	0.042	45.132	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	186	ASN	0	-0.073	-0.037	42.592	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	187	LEU	0	0.078	0.028	41.640	0.003	0.003	0.000	0.000	0.000	0.000
38	A	188	HIS	0	0.034	0.012	40.547	0.005	0.005	0.000	0.000	0.000	0.000
39	A	189	LEU	0	0.017	-0.005	38.316	0.003	0.003	0.000	0.000	0.000	0.000
40	A	190	ALA	0	0.021	0.031	36.920	0.004	0.004	0.000	0.000	0.000	0.000
41	A	191	ALA	0	0.014	0.013	35.929	0.006	0.006	0.000	0.000	0.000	0.000
42	A	192	PHE	0	-0.055	-0.019	32.080	0.005	0.005	0.000	0.000	0.000	0.000
43	A	193	ASN	0	0.007	-0.017	32.299	0.006	0.006	0.000	0.000	0.000	0.000
44	A	194	LEU	0	0.026	0.015	31.125	0.008	0.008	0.000	0.000	0.000	0.000
45	A	195	HIS	0	-0.042	-0.035	28.056	0.008	0.008	0.000	0.000	0.000	0.000
46	A	196	GLN	0	-0.002	-0.022	26.448	0.002	0.002	0.000	0.000	0.000	0.000
47	A	197	ALA	0	0.005	0.017	26.488	0.012	0.012	0.000	0.000	0.000	0.000
48	A	198	VAL	0	-0.004	-0.003	26.039	0.016	0.016	0.000	0.000	0.000	0.000
49	A	199	GLU	-1	-0.888	-0.928	23.620	0.112	0.112	0.000	0.000	0.000	0.000
50	A	200	THR	0	0.009	-0.020	22.136	0.015	0.015	0.000	0.000	0.000	0.000
51	A	201	ALA	0	0.018	0.022	21.121	0.025	0.025	0.000	0.000	0.000	0.000
52	A	202	TYR	0	0.007	-0.010	20.479	0.023	0.023	0.000	0.000	0.000	0.000
53	A	203	ASN	0	0.023	0.028	17.830	0.030	0.030	0.000	0.000	0.000	0.000
54	A	204	CYS	0	0.002	0.021	16.387	0.040	0.040	0.000	0.000	0.000	0.000
55	A	205	TYR	0	0.010	0.015	15.890	0.072	0.072	0.000	0.000	0.000	0.000
56	A	206	LEU	0	-0.025	-0.018	14.484	0.071	0.071	0.000	0.000	0.000	0.000
57	A	207	LEU	0	-0.037	0.007	12.012	0.077	0.077	0.000	0.000	0.000	0.000
58	A	208	THR	0	-0.010	-0.024	10.730	0.156	0.156	0.000	0.000	0.000	0.000
59	A	209	LEU	0	-0.008	0.001	10.692	0.194	0.194	0.000	0.000	0.000	0.000
60	A	210	THR	0	-0.141	-0.082	8.533	0.091	0.091	0.000	0.000	0.000	0.000
61	A	211	ASN	0	0.007	0.018	4.852	-0.283	-0.283	0.000	0.000	0.000	0.000
62	A	212	TYR	0	0.012	0.008	8.405	-0.223	-0.223	0.000	0.000	0.000	0.000
63	A	213	SER	0	-0.007	-0.027	10.769	0.030	0.030	0.000	0.000	0.000	0.000
64	A	214	PRO	0	-0.057	-0.027	14.516	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	215	ALA	0	0.057	0.035	16.628	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	216	SER	0	-0.079	-0.030	18.403	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	217	HIS	0	0.042	0.004	18.121	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	218	ASN	0	0.041	0.034	21.864	0.003	0.003	0.000	0.000	0.000	0.000
69	A	219	MET	0	0.068	0.048	23.526	0.017	0.017	0.000	0.000	0.000	0.000
70	A	220	LYS	1	0.938	0.961	25.148	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	221	PHE	0	0.022	0.010	18.347	0.011	0.011	0.000	0.000	0.000	0.000
72	A	222	LEU	0	0.053	0.027	19.194	0.012	0.012	0.000	0.000	0.000	0.000
73	A	223	ARG	1	0.834	0.930	20.650	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	224	GLY	0	-0.020	-0.006	22.618	0.011	0.011	0.000	0.000	0.000	0.000
75	A	225	LEU	0	-0.037	-0.032	16.305	0.008	0.008	0.000	0.000	0.000	0.000
76	A	226	SER	0	-0.010	-0.020	18.189	0.038	0.038	0.000	0.000	0.000	0.000
77	A	227	GLU	-1	-0.776	-0.882	19.376	0.167	0.167	0.000	0.000	0.000	0.000
78	A	228	GLY	0	-0.010	-0.001	19.827	0.000	0.000	0.000	0.000	0.000	0.000
79	A	229	ARG	1	0.929	0.960	11.701	-0.628	-0.628	0.000	0.000	0.000	0.000
80	A	230	ASP	-1	-0.813	-0.911	17.424	0.315	0.315	0.000	0.000	0.000	0.000
81	A	231	ARG	1	0.848	0.919	20.114	-0.235	-0.235	0.000	0.000	0.000	0.000
82	A	232	ARG	1	0.814	0.878	21.850	-0.291	-0.291	0.000	0.000	0.000	0.000
83	A	233	LEU	0	0.004	0.004	20.721	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	234	ILE	0	-0.056	-0.029	25.007	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	235	ASP	-1	-0.927	-0.952	27.715	0.133	0.133	0.000	0.000	0.000	0.000
86	A	236	ILE	0	-0.038	-0.007	26.954	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	237	TRP	0	-0.025	-0.021	27.624	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	238	PRO	0	0.022	0.032	31.866	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	239	ARG	1	0.946	0.949	30.713	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	240	ASP	-1	-0.797	-0.888	36.676	0.074	0.074	0.000	0.000	0.000	0.000
91	A	241	ARG	1	0.860	0.913	39.715	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	242	GLN	0	0.052	0.030	40.310	0.004	0.004	0.000	0.000	0.000	0.000
93	A	243	ARG	1	0.861	0.902	40.906	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	244	PHE	0	0.032	0.024	37.318	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	245	THR	0	0.019	0.004	36.390	0.005	0.005	0.000	0.000	0.000	0.000
96	A	246	THR	0	-0.057	-0.020	37.791	0.000	0.000	0.000	0.000	0.000	0.000
97	A	247	TRP	0	0.024	-0.006	38.908	0.000	0.000	0.000	0.000	0.000	0.000
98	A	248	TYR	0	0.004	0.019	28.732	0.000	0.000	0.000	0.000	0.000	0.000
99	A	249	ASN	0	-0.006	-0.014	34.604	0.005	0.005	0.000	0.000	0.000	0.000
100	A	250	ILE	0	-0.029	0.003	36.273	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	251	MET	0	0.026	0.024	30.746	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	252	ASN	0	-0.050	-0.023	30.891	0.005	0.005	0.000	0.000	0.000	0.000
103	A	253	GLU	-1	-0.883	-0.970	33.138	0.051	0.051	0.000	0.000	0.000	0.000
104	A	254	ALA	0	-0.006	-0.004	35.024	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	255	TYR	0	0.051	0.038	28.723	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	256	VAL	0	-0.008	-0.002	32.622	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	257	LYS	1	0.872	0.949	34.943	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	258	ALA	0	0.034	0.041	37.902	0.000	0.000	0.000	0.000	0.000	0.000
109	A	259	ARG	1	0.852	0.924	32.495	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	260	TYR	0	-0.008	-0.009	35.601	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	261	SER	0	-0.068	-0.042	41.097	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	262	LYS	1	0.961	0.969	43.331	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	263	ARG	1	0.997	1.000	46.270	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	264	PHE	0	-0.021	-0.017	38.580	0.000	0.000	0.000	0.000	0.000	0.000
115	A	265	GLU	-1	-0.912	-0.936	44.147	0.036	0.036	0.000	0.000	0.000	0.000
116	A	266	VAL	0	0.002	-0.007	40.592	0.002	0.002	0.000	0.000	0.000	0.000
117	A	267	SER	0	0.018	0.022	43.777	0.000	0.000	0.000	0.000	0.000	0.000
118	A	268	GLU	-1	-0.806	-0.920	43.767	0.051	0.051	0.000	0.000	0.000	0.000
119	A	269	GLU	-1	-0.823	-0.893	43.622	0.057	0.057	0.000	0.000	0.000	0.000
120	A	270	ALA	0	-0.023	-0.008	41.097	0.004	0.004	0.000	0.000	0.000	0.000
121	A	271	LEU	0	0.056	0.017	38.309	0.005	0.005	0.000	0.000	0.000	0.000
122	A	272	THR	0	-0.040	-0.008	38.801	0.004	0.004	0.000	0.000	0.000	0.000
123	A	273	TRP	0	0.066	0.029	35.495	0.005	0.005	0.000	0.000	0.000	0.000
124	A	274	LEU	0	-0.029	-0.026	34.645	0.006	0.006	0.000	0.000	0.000	0.000
125	A	275	GLN	0	-0.004	-0.001	34.151	0.008	0.008	0.000	0.000	0.000	0.000
126	A	276	GLU	-1	-0.928	-0.953	34.316	0.087	0.087	0.000	0.000	0.000	0.000
127	A	277	ARG	1	0.847	0.918	32.531	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	278	THR	0	0.000	-0.015	29.367	0.011	0.011	0.000	0.000	0.000	0.000
129	A	279	ALA	0	0.007	0.008	29.361	0.012	0.012	0.000	0.000	0.000	0.000
130	A	280	GLU	-1	-0.836	-0.911	30.031	0.142	0.142	0.000	0.000	0.000	0.000
131	A	281	LEU	0	-0.004	0.005	24.325	0.013	0.013	0.000	0.000	0.000	0.000
132	A	282	HIS	0	-0.021	-0.025	25.341	0.018	0.018	0.000	0.000	0.000	0.000
133	A	283	LYS	1	0.826	0.915	25.211	-0.123	-0.123	0.000	0.000	0.000	0.000
134	A	284	LEU	0	0.015	0.003	24.989	0.016	0.016	0.000	0.000	0.000	0.000
135	A	285	VAL	0	0.001	0.004	20.031	0.025	0.025	0.000	0.000	0.000	0.000
136	A	286	GLU	-1	-0.794	-0.868	20.532	0.239	0.239	0.000	0.000	0.000	0.000
137	A	287	THR	0	-0.076	-0.041	21.223	0.018	0.018	0.000	0.000	0.000	0.000
138	A	288	LEU	0	-0.030	-0.022	19.060	0.023	0.023	0.000	0.000	0.000	0.000
139	A	289	CYS	0	-0.042	-0.009	16.115	0.044	0.044	0.000	0.000	0.000	0.000
140	A	290	ARG	1	0.859	0.921	16.412	-0.208	-0.208	0.000	0.000	0.000	0.000
141	A	291	GLU	-1	-0.809	-0.883	17.741	0.331	0.331	0.000	0.000	0.000	0.000
142	A	292	HIS	0	-0.092	-0.034	9.728	-0.212	-0.212	0.000	0.000	0.000	0.000
143	A	293	ILE	0	-0.004	0.000	14.101	0.020	0.020	0.000	0.000	0.000	0.000
144	A	294	GLU	-1	-0.877	-0.929	8.686	1.620	1.620	0.000	0.000	0.000	0.000
145	A	295	LYS	1	0.931	0.969	11.998	-0.457	-0.457	0.000	0.000	0.000	0.000

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