FMO DATABASE

FMODB ID: 3QY9L

Calculation Name: 3N50-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N50

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H4W6

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	-1306919.384651
FMO2-HF: Nuclear repulsion	1247919.710934
FMO2-HF: Total energy	-58999.673717
FMO2-MP2: Total energy	-59173.362291

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:252:ALA)

Summations of interaction energy for fragment #1(B:252:ALA)

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.
-2.657	-0.321	0.135	-1.083	-1.388	0

Interaction energy analysis for fragmet #1(B:252:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.008

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	254	PRO	0	0.031	0.017	3.802	-1.601	-0.188	-0.016	-0.716	-0.681	0.003
4	B	255	CYS	0	-0.047	-0.015	6.717	0.453	0.453	0.000	0.000	0.000	0.000
5	B	256	ILE	0	0.056	0.006	8.246	-0.028	-0.028	0.000	0.000	0.000	0.000
6	B	257	LYS	1	0.902	0.946	9.578	0.748	0.748	0.000	0.000	0.000	0.000
7	B	258	ALA	0	-0.002	-0.003	13.468	0.068	0.068	0.000	0.000	0.000	0.000
8	B	259	ILE	0	-0.021	-0.001	16.805	-0.040	-0.040	0.000	0.000	0.000	0.000
9	B	260	SER	0	-0.032	0.021	19.406	0.035	0.035	0.000	0.000	0.000	0.000
10	B	261	PRO	0	0.078	0.019	22.480	-0.013	-0.013	0.000	0.000	0.000	0.000
11	B	262	SER	0	0.028	-0.001	23.237	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	263	GLU	-1	-0.957	-0.984	24.310	-0.106	-0.106	0.000	0.000	0.000	0.000
13	B	264	GLY	0	-0.007	0.000	27.603	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	265	TRP	0	0.054	0.037	29.597	0.006	0.006	0.000	0.000	0.000	0.000
15	B	266	THR	0	0.026	0.002	31.360	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	267	THR	0	0.035	0.022	32.852	0.002	0.002	0.000	0.000	0.000	0.000
17	B	268	GLY	0	-0.042	-0.010	29.959	0.002	0.002	0.000	0.000	0.000	0.000
18	B	269	GLY	0	-0.046	-0.031	29.402	0.004	0.004	0.000	0.000	0.000	0.000
19	B	270	ALA	0	-0.022	-0.005	28.152	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	271	THR	0	-0.014	-0.013	24.423	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	272	VAL	0	-0.012	-0.001	20.676	0.005	0.005	0.000	0.000	0.000	0.000
22	B	273	ILE	0	-0.027	-0.014	18.242	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	274	ILE	0	-0.007	-0.006	14.279	0.013	0.013	0.000	0.000	0.000	0.000
24	B	275	ILE	0	0.041	0.010	14.321	-0.053	-0.053	0.000	0.000	0.000	0.000
25	B	276	GLY	0	0.011	-0.007	10.909	0.060	0.060	0.000	0.000	0.000	0.000
26	B	277	ASP	-1	-0.895	-0.928	5.975	-1.130	-1.130	0.000	0.000	0.000	0.000
27	B	278	ASN	0	-0.039	-0.028	3.000	-1.467	-0.544	0.151	-0.367	-0.707	-0.003
28	B	279	PHE	0	-0.024	0.001	5.977	-0.019	-0.019	0.000	0.000	0.000	0.000
29	B	280	PHE	0	0.001	-0.019	6.855	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	281	ASP	-1	-0.879	-0.941	10.373	-0.241	-0.241	0.000	0.000	0.000	0.000
31	B	282	GLY	0	0.021	0.015	12.946	0.019	0.019	0.000	0.000	0.000	0.000
32	B	283	LEU	0	-0.092	-0.025	10.323	0.054	0.054	0.000	0.000	0.000	0.000
33	B	284	GLN	0	-0.017	-0.020	13.391	0.055	0.055	0.000	0.000	0.000	0.000
34	B	285	VAL	0	0.006	0.004	15.058	-0.049	-0.049	0.000	0.000	0.000	0.000
35	B	286	VAL	0	-0.021	-0.019	16.668	0.042	0.042	0.000	0.000	0.000	0.000
36	B	287	PHE	0	0.047	0.013	19.192	-0.017	-0.017	0.000	0.000	0.000	0.000
37	B	288	GLY	0	0.022	0.010	21.507	0.020	0.020	0.000	0.000	0.000	0.000
38	B	289	THR	0	-0.026	-0.021	21.755	0.001	0.001	0.000	0.000	0.000	0.000
39	B	290	MET	0	-0.040	-0.011	23.397	0.008	0.008	0.000	0.000	0.000	0.000
40	B	291	LEU	0	-0.009	0.007	18.514	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	292	VAL	0	0.000	0.013	20.331	0.014	0.014	0.000	0.000	0.000	0.000
42	B	293	TRP	0	0.014	-0.008	18.257	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	294	SER	0	-0.065	-0.040	16.105	-0.024	-0.024	0.000	0.000	0.000	0.000
44	B	295	GLU	-1	-0.816	-0.894	17.780	-0.227	-0.227	0.000	0.000	0.000	0.000
45	B	296	LEU	0	-0.007	-0.008	12.631	-0.044	-0.044	0.000	0.000	0.000	0.000
46	B	297	ILE	0	-0.037	-0.001	16.238	0.036	0.036	0.000	0.000	0.000	0.000
47	B	298	THR	0	0.027	-0.001	14.508	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	299	PRO	0	0.048	0.017	9.396	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	300	HIS	1	0.847	0.912	8.760	0.855	0.855	0.000	0.000	0.000	0.000
50	B	301	ALA	0	-0.009	-0.002	11.718	0.071	0.071	0.000	0.000	0.000	0.000
51	B	302	ILE	0	0.039	0.030	12.670	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	303	ARG	1	0.880	0.943	16.146	0.286	0.286	0.000	0.000	0.000	0.000
53	B	304	VAL	0	0.034	0.015	18.811	0.004	0.004	0.000	0.000	0.000	0.000
54	B	305	GLN	0	0.024	0.005	21.478	0.001	0.001	0.000	0.000	0.000	0.000
55	B	306	THR	0	-0.028	-0.004	24.756	0.009	0.009	0.000	0.000	0.000	0.000
56	B	307	PRO	0	0.030	0.034	24.503	0.011	0.011	0.000	0.000	0.000	0.000
57	B	308	PRO	0	0.021	0.017	27.490	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	309	ARG	1	0.912	0.961	28.014	0.077	0.077	0.000	0.000	0.000	0.000
59	B	310	HIS	0	0.027	0.008	31.257	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	311	ILE	0	-0.018	-0.002	32.096	0.003	0.003	0.000	0.000	0.000	0.000
61	B	312	PRO	0	0.038	0.012	31.972	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	313	GLY	0	0.012	0.012	30.665	0.006	0.006	0.000	0.000	0.000	0.000
63	B	314	VAL	0	-0.009	-0.002	24.600	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	315	VAL	0	-0.046	-0.014	22.766	0.012	0.012	0.000	0.000	0.000	0.000
65	B	316	GLU	-1	-0.925	-0.972	19.392	-0.106	-0.106	0.000	0.000	0.000	0.000
66	B	317	VAL	0	-0.023	-0.013	16.834	0.004	0.004	0.000	0.000	0.000	0.000
67	B	318	THR	0	-0.008	0.000	14.735	-0.029	-0.029	0.000	0.000	0.000	0.000
68	B	319	LEU	0	0.023	0.020	10.309	-0.026	-0.026	0.000	0.000	0.000	0.000
69	B	320	SER	0	-0.019	-0.011	13.278	0.080	0.080	0.000	0.000	0.000	0.000
70	B	321	TYR	0	0.077	0.031	10.455	-0.075	-0.075	0.000	0.000	0.000	0.000
71	B	322	LYS	1	0.965	0.992	12.841	0.056	0.056	0.000	0.000	0.000	0.000
72	B	323	SER	0	0.023	0.006	15.512	0.040	0.040	0.000	0.000	0.000	0.000
73	B	324	LYS	1	0.947	1.005	9.026	-0.406	-0.406	0.000	0.000	0.000	0.000
74	B	325	GLN	0	-0.010	-0.010	13.096	-0.093	-0.093	0.000	0.000	0.000	0.000
75	B	326	PHE	0	0.001	-0.030	7.404	0.073	0.073	0.000	0.000	0.000	0.000
76	B	327	CYS	0	0.017	0.001	10.243	-0.051	-0.051	0.000	0.000	0.000	0.000
77	B	328	LYS	1	1.002	0.996	11.563	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	329	GLY	0	-0.011	0.002	13.031	0.018	0.018	0.000	0.000	0.000	0.000
79	B	330	ALA	0	-0.038	-0.014	11.463	0.008	0.008	0.000	0.000	0.000	0.000
80	B	331	PRO	0	0.008	0.024	13.241	-0.073	-0.073	0.000	0.000	0.000	0.000
81	B	332	GLY	0	0.017	0.017	15.729	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	333	ARG	1	0.917	0.948	17.374	0.152	0.152	0.000	0.000	0.000	0.000
83	B	334	PHE	0	0.021	0.020	21.146	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	335	VAL	0	0.024	0.008	23.577	0.013	0.013	0.000	0.000	0.000	0.000
85	B	336	TYR	0	-0.063	-0.043	26.201	-0.007	-0.007	0.000	0.000	0.000	0.000
86	B	337	THR	0	0.051	0.004	30.004	0.006	0.006	0.000	0.000	0.000	0.000
87	B	338	ALA	0	0.006	-0.002	33.503	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	339	LEU	0	-0.014	-0.003	36.847	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	340	ASN	0	-0.004	-0.006	38.378	0.006	0.006	0.000	0.000	0.000	0.000
90	B	341	GLU	-1	-0.869	-0.937	41.895	-0.051	-0.051	0.000	0.000	0.000	0.000
91	B	342	PRO	0	-0.019	-0.007	41.505	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	343	THR	0	0.029	0.017	38.042	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	344	ILE	0	0.058	0.012	40.659	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	345	ASP	-1	-0.913	-0.963	35.654	-0.104	-0.104	0.000	0.000	0.000	0.000
95	B	346	TYR	0	-0.058	-0.021	35.070	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	347	GLY	0	0.053	0.018	37.406	0.000	0.000	0.000	0.000	0.000	0.000
97	B	348	PHE	0	0.009	-0.001	37.559	0.001	0.001	0.000	0.000	0.000	0.000
98	B	349	GLN	0	-0.023	-0.004	32.257	0.002	0.002	0.000	0.000	0.000	0.000
99	B	350	ARG	1	0.930	0.973	35.180	0.067	0.067	0.000	0.000	0.000	0.000
100	B	351	LEU	0	0.052	0.001	37.451	0.002	0.002	0.000	0.000	0.000	0.000
101	B	352	GLN	0	-0.050	-0.018	33.327	0.001	0.001	0.000	0.000	0.000	0.000
102	B	353	LYS	1	0.925	0.977	33.316	0.078	0.078	0.000	0.000	0.000	0.000
103	B	354	VAL	0	-0.054	-0.032	35.379	0.003	0.003	0.000	0.000	0.000	0.000
104	B	355	ILE	0	-0.035	0.007	38.889	0.005	0.005	0.000	0.000	0.000	0.000
105	B	356	PRO	0	0.011	0.004	38.817	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	357	ARG	1	0.856	0.902	33.945	0.091	0.091	0.000	0.000	0.000	0.000
107	B	358	HIS	0	0.025	0.022	39.541	0.000	0.000	0.000	0.000	0.000	0.000
108	B	359	PRO	0	0.007	-0.010	39.464	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	360	GLY	0	0.008	0.009	37.918	0.001	0.001	0.000	0.000	0.000	0.000
110	B	361	ASP	-1	-0.795	-0.880	37.510	-0.074	-0.074	0.000	0.000	0.000	0.000
111	B	362	PRO	0	0.007	-0.004	34.630	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	363	GLU	-1	-0.900	-0.933	27.204	-0.153	-0.153	0.000	0.000	0.000	0.000
113	B	364	ARG	1	0.916	0.953	30.799	0.135	0.135	0.000	0.000	0.000	0.000
114	B	365	LEU	0	-0.011	-0.003	33.191	0.002	0.002	0.000	0.000	0.000	0.000
115	B	366	PRO	0	0.042	0.016	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	367	LYS	1	0.978	0.973	35.915	0.108	0.108	0.000	0.000	0.000	0.000
117	B	368	GLU	-1	-0.876	-0.938	40.417	-0.070	-0.070	0.000	0.000	0.000	0.000
118	B	369	VAL	0	0.036	0.017	41.176	0.004	0.004	0.000	0.000	0.000	0.000
119	B	370	LEU	0	-0.057	-0.019	37.874	0.003	0.003	0.000	0.000	0.000	0.000
120	B	371	LEU	0	0.027	0.006	42.224	0.003	0.003	0.000	0.000	0.000	0.000
121	B	372	LYS	1	0.870	0.940	45.471	0.055	0.055	0.000	0.000	0.000	0.000
122	B	373	ARG	1	0.855	0.914	40.340	0.069	0.069	0.000	0.000	0.000	0.000
123	B	374	ALA	0	-0.014	-0.011	44.801	0.002	0.002	0.000	0.000	0.000	0.000
124	B	375	ALA	0	0.006	0.008	46.508	0.002	0.002	0.000	0.000	0.000	0.000
125	B	376	ASP	-1	-0.794	-0.884	49.163	-0.046	-0.046	0.000	0.000	0.000	0.000
126	B	377	LEU	0	-0.056	-0.041	45.559	0.002	0.002	0.000	0.000	0.000	0.000
127	B	378	VAL	0	-0.032	-0.017	49.112	0.002	0.002	0.000	0.000	0.000	0.000
128	B	379	GLU	-1	-0.923	-0.946	51.615	-0.039	-0.039	0.000	0.000	0.000	0.000
129	B	380	ALA	0	-0.032	-0.028	52.652	0.002	0.002	0.000	0.000	0.000	0.000
130	B	381	LEU	0	-0.045	-0.018	51.894	0.002	0.002	0.000	0.000	0.000	0.000
131	B	382	TYR	0	-0.015	-0.026	54.628	0.001	0.001	0.000	0.000	0.000	0.000
132	B	383	GLY	0	-0.003	0.031	57.799	0.001	0.001	0.000	0.000	0.000	0.000
133	B	384	MET	0	-0.024	-0.009	52.609	0.000	0.000	0.000	0.000	0.000	0.000
134	B	385	PRO	0	0.030	0.010	58.171	0.001	0.001	0.000	0.000	0.000	0.000
135	B	386	HIS	0	-0.001	0.018	60.177	0.000	0.000	0.000	0.000	0.000	0.000
136	B	387	ASN	0	0.016	-0.024	59.530	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	388	ASN	0	-0.034	-0.022	54.594	0.001	0.001	0.000	0.000	0.000	0.000
138	B	389	GLN	0	0.009	0.011	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	390	GLU	-1	-0.856	-0.933	55.316	-0.024	-0.024	0.000	0.000	0.000	0.000
140	B	391	ILE	0	-0.029	-0.006	51.845	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	392	ILE	0	-0.022	-0.011	49.808	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	393	LEU	0	0.033	0.007	50.545	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	394	LYS	1	0.901	0.969	50.733	0.027	0.027	0.000	0.000	0.000	0.000
144	B	395	ARG	1	0.925	0.955	47.075	0.032	0.032	0.000	0.000	0.000	0.000
145	B	396	ALA	0	-0.013	-0.011	47.028	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	397	ALA	0	0.013	0.004	47.447	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	398	ASP	-1	-0.790	-0.884	46.818	-0.032	-0.032	0.000	0.000	0.000	0.000
148	B	399	ILE	0	-0.111	-0.068	42.037	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	400	ALA	0	-0.049	-0.036	43.442	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	401	GLU	-1	-0.913	-0.954	44.815	-0.036	-0.036	0.000	0.000	0.000	0.000
151	B	402	ALA	0	-0.024	-0.004	41.734	0.000	0.000	0.000	0.000	0.000	0.000
152	B	403	LEU	0	-0.149	-0.065	38.423	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	404	TYR	0	-0.012	-0.008	40.325	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	405	SER	0	0.009	0.018	42.853	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:252:ALA)