FMO DATABASE

FMODB ID: 98LG2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1456000.917257
FMO2-HF: Nuclear repulsion	1396073.732774
FMO2-HF: Total energy	-59927.184483
FMO2-MP2: Total energy	-60102.524343

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.
-1.306	0.697	-0.017	-0.912	-1.073	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 : -0.014 / 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	A	153	PRO	0	-0.006	-0.002	3.892	0.196	1.781	-0.018	-0.822	-0.745	0.001
4	A	154	ALA	0	0.025	0.020	6.789	0.205	0.205	0.000	0.000	0.000	0.000
5	A	155	ASP	-1	-0.880	-0.935	4.373	-1.476	-1.326	-0.001	-0.017	-0.132	0.000
6	A	156	ALA	0	-0.060	-0.041	4.165	-0.032	0.236	0.002	-0.073	-0.196	0.000
7	A	157	LEU	0	0.038	0.035	5.659	-0.466	-0.466	0.000	0.000	0.000	0.000
8	A	158	ARG	1	0.981	0.997	8.774	-0.230	-0.230	0.000	0.000	0.000	0.000
9	A	159	VAL	0	0.005	-0.004	6.186	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	160	ALA	0	0.005	0.003	8.765	-0.165	-0.165	0.000	0.000	0.000	0.000
11	A	161	GLU	-1	-0.936	-0.972	10.649	0.258	0.258	0.000	0.000	0.000	0.000
12	A	162	ASP	-1	-0.930	-0.967	11.799	0.139	0.139	0.000	0.000	0.000	0.000
13	A	163	HIS	0	-0.042	-0.031	9.585	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	164	PHE	0	0.014	-0.006	14.038	-0.080	-0.080	0.000	0.000	0.000	0.000
15	A	165	LEU	0	0.000	-0.014	16.487	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	166	ARG	1	0.792	0.901	16.727	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	167	HIS	0	-0.010	-0.015	16.091	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	168	MET	0	0.018	0.014	19.824	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	169	PRO	0	-0.030	-0.026	21.439	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	170	ASP	-1	-0.757	-0.846	23.188	0.093	0.093	0.000	0.000	0.000	0.000
21	A	171	ALA	0	-0.045	-0.022	23.626	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	172	ARG	1	0.842	0.911	25.562	-0.171	-0.171	0.000	0.000	0.000	0.000
23	A	173	ASP	-1	-0.818	-0.903	27.852	0.088	0.088	0.000	0.000	0.000	0.000
24	A	174	PHE	0	-0.056	-0.028	26.061	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	175	ALA	0	-0.014	-0.021	30.050	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	176	ASP	-1	-0.908	-0.936	31.949	0.087	0.087	0.000	0.000	0.000	0.000
27	A	177	VAL	0	-0.045	-0.024	33.343	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	178	ALA	0	-0.013	-0.011	34.470	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	179	LYS	1	1.022	1.019	36.237	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	180	TYR	0	-0.054	-0.025	37.979	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	181	LEU	0	-0.046	-0.038	37.263	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	182	VAL	0	-0.020	-0.005	39.969	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	183	ALA	0	-0.004	0.007	42.380	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	184	LYS	1	0.896	0.940	43.401	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	185	GLY	0	0.045	0.040	45.158	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	186	ASN	0	-0.067	-0.034	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	187	LEU	0	0.076	0.021	41.662	0.003	0.003	0.000	0.000	0.000	0.000
38	A	188	HIS	0	0.033	0.014	40.573	0.005	0.005	0.000	0.000	0.000	0.000
39	A	189	LEU	0	0.014	-0.008	38.297	0.002	0.002	0.000	0.000	0.000	0.000
40	A	190	ALA	0	0.024	0.029	36.938	0.003	0.003	0.000	0.000	0.000	0.000
41	A	191	ALA	0	0.010	0.014	35.955	0.006	0.006	0.000	0.000	0.000	0.000
42	A	192	PHE	0	-0.060	-0.022	32.406	0.005	0.005	0.000	0.000	0.000	0.000
43	A	193	ASN	0	0.017	-0.010	32.321	0.005	0.005	0.000	0.000	0.000	0.000
44	A	194	LEU	0	0.033	0.017	31.149	0.008	0.008	0.000	0.000	0.000	0.000
45	A	195	HIS	0	-0.021	-0.012	28.332	0.009	0.009	0.000	0.000	0.000	0.000
46	A	196	GLN	0	0.020	-0.001	27.023	0.008	0.008	0.000	0.000	0.000	0.000
47	A	197	ALA	0	0.024	0.016	26.511	0.011	0.011	0.000	0.000	0.000	0.000
48	A	198	VAL	0	-0.009	-0.003	26.073	0.017	0.017	0.000	0.000	0.000	0.000
49	A	199	GLU	-1	-0.950	-0.982	23.234	0.115	0.115	0.000	0.000	0.000	0.000
50	A	200	THR	0	0.028	0.008	22.185	0.016	0.016	0.000	0.000	0.000	0.000
51	A	201	ALA	0	0.013	0.019	21.151	0.024	0.024	0.000	0.000	0.000	0.000
52	A	202	TYR	0	0.022	-0.001	20.520	0.023	0.023	0.000	0.000	0.000	0.000
53	A	203	ASN	0	0.043	0.055	18.020	0.038	0.038	0.000	0.000	0.000	0.000
54	A	204	CYS	0	-0.001	0.015	16.418	0.042	0.042	0.000	0.000	0.000	0.000
55	A	205	TYR	0	-0.005	-0.004	15.931	0.069	0.069	0.000	0.000	0.000	0.000
56	A	206	LEU	0	-0.018	-0.017	14.585	0.078	0.078	0.000	0.000	0.000	0.000
57	A	207	LEU	0	-0.040	0.001	12.048	0.085	0.085	0.000	0.000	0.000	0.000
58	A	208	THR	0	0.026	0.009	10.769	0.167	0.167	0.000	0.000	0.000	0.000
59	A	209	LEU	0	-0.022	-0.012	10.748	0.204	0.204	0.000	0.000	0.000	0.000
60	A	210	THR	0	-0.146	-0.074	8.797	0.132	0.132	0.000	0.000	0.000	0.000
61	A	211	ASN	0	-0.013	-0.006	5.869	-0.506	-0.506	0.000	0.000	0.000	0.000
62	A	212	TYR	0	0.015	0.011	8.409	-0.246	-0.246	0.000	0.000	0.000	0.000
63	A	213	SER	0	-0.008	-0.055	10.666	0.042	0.042	0.000	0.000	0.000	0.000
64	A	214	PRO	0	-0.084	-0.031	14.427	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	215	ALA	0	0.061	0.035	16.689	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	216	SER	0	-0.081	-0.026	18.449	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	217	HIS	0	0.045	-0.001	18.323	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	218	ASN	0	0.030	0.028	21.813	0.001	0.001	0.000	0.000	0.000	0.000
69	A	219	MET	0	0.068	0.045	23.473	0.018	0.018	0.000	0.000	0.000	0.000
70	A	220	LYS	1	0.910	0.948	25.248	-0.072	-0.072	0.000	0.000	0.000	0.000
71	A	221	PHE	0	0.025	0.015	18.346	0.013	0.013	0.000	0.000	0.000	0.000
72	A	222	LEU	0	0.063	0.035	19.352	0.014	0.014	0.000	0.000	0.000	0.000
73	A	223	ARG	1	0.881	0.973	20.847	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	224	GLY	0	-0.018	-0.004	22.894	0.012	0.012	0.000	0.000	0.000	0.000
75	A	225	LEU	0	-0.033	-0.032	16.377	0.011	0.011	0.000	0.000	0.000	0.000
76	A	226	SER	0	-0.003	-0.014	18.404	0.043	0.043	0.000	0.000	0.000	0.000
77	A	227	GLU	-1	-0.844	-0.935	19.632	0.184	0.184	0.000	0.000	0.000	0.000
78	A	228	GLY	0	-0.027	-0.009	19.887	0.001	0.001	0.000	0.000	0.000	0.000
79	A	229	ARG	1	0.931	0.962	11.803	-0.691	-0.691	0.000	0.000	0.000	0.000
80	A	230	ASP	-1	-0.839	-0.920	17.530	0.349	0.349	0.000	0.000	0.000	0.000
81	A	231	ARG	1	0.855	0.914	20.177	-0.266	-0.266	0.000	0.000	0.000	0.000
82	A	232	ARG	1	0.883	0.941	22.297	-0.299	-0.299	0.000	0.000	0.000	0.000
83	A	233	LEU	0	0.001	0.002	20.954	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	234	ILE	0	-0.039	-0.019	25.174	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	235	ASP	-1	-0.925	-0.948	27.877	0.143	0.143	0.000	0.000	0.000	0.000
86	A	236	ILE	0	-0.047	-0.012	27.176	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	237	TRP	0	-0.041	-0.023	28.149	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	238	PRO	0	0.022	0.036	32.111	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	239	ARG	1	0.944	0.943	31.433	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	240	ASP	-1	-0.844	-0.915	36.886	0.083	0.083	0.000	0.000	0.000	0.000
91	A	241	ARG	1	0.911	0.942	39.894	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	242	GLN	0	0.059	0.034	40.554	0.004	0.004	0.000	0.000	0.000	0.000
93	A	243	ARG	1	0.930	0.965	41.195	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	244	PHE	0	0.041	0.030	37.553	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	245	THR	0	0.010	0.005	36.967	0.005	0.005	0.000	0.000	0.000	0.000
96	A	246	THR	0	-0.056	-0.026	38.026	0.000	0.000	0.000	0.000	0.000	0.000
97	A	247	TRP	0	0.048	0.007	39.049	0.000	0.000	0.000	0.000	0.000	0.000
98	A	248	TYR	0	0.033	0.030	28.832	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	249	ASN	0	-0.012	-0.017	34.694	0.005	0.005	0.000	0.000	0.000	0.000
100	A	250	ILE	0	-0.030	0.009	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	251	MET	0	0.016	0.017	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	252	ASN	0	0.023	0.004	30.558	0.003	0.003	0.000	0.000	0.000	0.000
103	A	253	GLU	-1	-0.966	-1.001	33.085	0.050	0.050	0.000	0.000	0.000	0.000
104	A	254	ALA	0	-0.016	-0.006	34.987	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	255	TYR	0	0.038	0.029	28.956	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	256	VAL	0	-0.002	-0.007	32.810	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	257	LYS	1	0.925	0.969	34.915	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	258	ALA	0	0.015	0.034	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	259	ARG	1	0.886	0.939	32.916	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	260	TYR	0	-0.015	-0.004	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	261	SER	0	-0.034	-0.012	41.106	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	262	LYS	1	0.954	0.965	43.311	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	263	ARG	1	0.984	0.989	46.200	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	264	PHE	0	-0.034	-0.037	38.617	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	265	GLU	-1	-0.922	-0.943	44.053	0.036	0.036	0.000	0.000	0.000	0.000
116	A	266	VAL	0	0.006	-0.001	40.807	0.003	0.003	0.000	0.000	0.000	0.000
117	A	267	SER	0	0.022	0.027	43.783	0.000	0.000	0.000	0.000	0.000	0.000
118	A	268	GLU	-1	-0.837	-0.939	43.804	0.050	0.050	0.000	0.000	0.000	0.000
119	A	269	GLU	-1	-0.899	-0.959	43.662	0.059	0.059	0.000	0.000	0.000	0.000
120	A	270	ALA	0	-0.031	-0.015	41.139	0.004	0.004	0.000	0.000	0.000	0.000
121	A	271	LEU	0	0.040	0.010	38.510	0.005	0.005	0.000	0.000	0.000	0.000
122	A	272	THR	0	-0.036	-0.006	38.842	0.004	0.004	0.000	0.000	0.000	0.000
123	A	273	TRP	0	0.059	0.027	35.833	0.005	0.005	0.000	0.000	0.000	0.000
124	A	274	LEU	0	-0.041	-0.034	34.907	0.007	0.007	0.000	0.000	0.000	0.000
125	A	275	GLN	0	0.007	-0.001	34.195	0.008	0.008	0.000	0.000	0.000	0.000
126	A	276	GLU	-1	-0.921	-0.953	34.363	0.089	0.089	0.000	0.000	0.000	0.000
127	A	277	ARG	1	0.855	0.924	32.676	-0.107	-0.107	0.000	0.000	0.000	0.000
128	A	278	THR	0	0.014	0.002	29.364	0.011	0.011	0.000	0.000	0.000	0.000
129	A	279	ALA	0	0.000	0.002	29.409	0.011	0.011	0.000	0.000	0.000	0.000
130	A	280	GLU	-1	-0.953	-0.975	30.084	0.144	0.144	0.000	0.000	0.000	0.000
131	A	281	LEU	0	-0.028	-0.010	24.421	0.014	0.014	0.000	0.000	0.000	0.000
132	A	282	HIS	0	-0.020	-0.030	25.396	0.019	0.019	0.000	0.000	0.000	0.000
133	A	283	LYS	1	0.962	0.996	25.264	-0.132	-0.132	0.000	0.000	0.000	0.000
134	A	284	LEU	0	0.013	-0.009	24.962	0.017	0.017	0.000	0.000	0.000	0.000
135	A	285	VAL	0	0.000	0.005	20.102	0.028	0.028	0.000	0.000	0.000	0.000
136	A	286	GLU	-1	-0.819	-0.909	20.590	0.236	0.236	0.000	0.000	0.000	0.000
137	A	287	THR	0	-0.070	-0.033	21.223	0.018	0.018	0.000	0.000	0.000	0.000
138	A	288	LEU	0	-0.035	-0.027	19.190	0.023	0.023	0.000	0.000	0.000	0.000
139	A	289	CYS	0	-0.046	-0.011	16.711	0.064	0.064	0.000	0.000	0.000	0.000
140	A	290	ARG	1	0.903	0.960	16.412	-0.214	-0.214	0.000	0.000	0.000	0.000
141	A	291	GLU	-1	-0.869	-0.941	17.741	0.345	0.345	0.000	0.000	0.000	0.000
142	A	292	HIS	0	-0.046	-0.008	9.813	-0.185	-0.185	0.000	0.000	0.000	0.000
143	A	293	ILE	0	0.000	0.008	14.129	0.006	0.006	0.000	0.000	0.000	0.000
144	A	294	GLU	-1	-0.923	-0.960	8.841	1.521	1.521	0.000	0.000	0.000	0.000
145	A	295	LYS	1	0.932	0.968	12.033	-0.459	-0.459	0.000	0.000	0.000	0.000

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