FMO DATABASE

FMODB ID: M3GVZ

Calculation Name: 3N50-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N50

Chain ID: A

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1012027.786403
FMO2-HF: Nuclear repulsion	960619.892515
FMO2-HF: Total energy	-51407.893888
FMO2-MP2: Total energy	-51558.766783

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:251:GLU)

Summations of interaction energy for fragment #1(A:251:GLU)

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.
-100.489	-96.667	0.828	-1.408	-3.242	0.01

Interaction energy analysis for fragmet #1(A:251:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.894 / q_NPA : -0.950

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	253	THR	0	-0.037	-0.035	2.387	-5.667	-2.115	0.827	-1.375	-3.004	0.010
4	A	254	PRO	0	-0.018	-0.009	4.174	-7.279	-7.009	0.001	-0.033	-0.238	0.000
5	A	255	CYS	0	-0.047	-0.043	7.975	-1.228	-1.228	0.000	0.000	0.000	0.000
6	A	256	ILE	0	0.054	0.006	10.332	-0.547	-0.547	0.000	0.000	0.000	0.000
7	A	257	LYS	1	0.895	0.947	11.690	-20.688	-20.688	0.000	0.000	0.000	0.000
8	A	258	ALA	0	0.000	-0.006	15.564	-0.964	-0.964	0.000	0.000	0.000	0.000
9	A	259	ILE	0	-0.023	0.004	19.077	0.647	0.647	0.000	0.000	0.000	0.000
10	A	260	SER	0	-0.010	0.018	21.688	-0.682	-0.682	0.000	0.000	0.000	0.000
11	A	261	PRO	0	0.069	0.022	24.917	0.183	0.183	0.000	0.000	0.000	0.000
12	A	262	SER	0	0.042	0.012	25.018	0.434	0.434	0.000	0.000	0.000	0.000
13	A	263	GLU	-1	-0.961	-0.975	26.345	9.814	9.814	0.000	0.000	0.000	0.000
14	A	264	GLY	0	0.019	0.000	29.701	0.083	0.083	0.000	0.000	0.000	0.000
15	A	265	TRP	0	0.052	0.030	31.856	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	266	THR	0	-0.038	-0.023	33.447	0.217	0.217	0.000	0.000	0.000	0.000
17	A	267	THR	0	0.012	-0.001	34.644	0.047	0.047	0.000	0.000	0.000	0.000
18	A	268	GLY	0	-0.028	-0.001	32.062	0.023	0.023	0.000	0.000	0.000	0.000
19	A	269	GLY	0	0.033	0.018	31.245	-0.315	-0.315	0.000	0.000	0.000	0.000
20	A	270	ALA	0	-0.050	-0.017	29.936	0.018	0.018	0.000	0.000	0.000	0.000
21	A	271	THR	0	0.007	0.002	26.875	0.435	0.435	0.000	0.000	0.000	0.000
22	A	272	VAL	0	-0.019	-0.009	23.163	-0.226	-0.226	0.000	0.000	0.000	0.000
23	A	273	ILE	0	-0.027	-0.010	21.463	0.487	0.487	0.000	0.000	0.000	0.000
24	A	274	ILE	0	-0.010	-0.016	16.867	-0.179	-0.179	0.000	0.000	0.000	0.000
25	A	275	ILE	0	0.033	0.014	17.397	0.668	0.668	0.000	0.000	0.000	0.000
26	A	276	GLY	0	0.007	-0.011	13.676	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	277	ASP	-1	-0.894	-0.934	9.742	22.288	22.288	0.000	0.000	0.000	0.000
28	A	278	ASN	0	-0.029	-0.018	6.723	0.797	0.797	0.000	0.000	0.000	0.000
29	A	279	PHE	0	-0.039	-0.010	8.620	2.427	2.427	0.000	0.000	0.000	0.000
30	A	280	PHE	0	0.012	-0.015	7.514	0.913	0.913	0.000	0.000	0.000	0.000
31	A	281	ASP	-1	-0.818	-0.909	11.746	18.421	18.421	0.000	0.000	0.000	0.000
32	A	282	GLY	0	-0.046	-0.021	13.453	1.308	1.308	0.000	0.000	0.000	0.000
33	A	283	LEU	0	-0.105	-0.033	10.386	0.029	0.029	0.000	0.000	0.000	0.000
34	A	284	GLN	0	0.008	0.004	13.001	-2.511	-2.511	0.000	0.000	0.000	0.000
35	A	285	VAL	0	0.020	0.009	15.097	1.157	1.157	0.000	0.000	0.000	0.000
36	A	286	VAL	0	-0.020	-0.008	17.415	-0.845	-0.845	0.000	0.000	0.000	0.000
37	A	287	PHE	0	0.027	0.008	19.541	0.086	0.086	0.000	0.000	0.000	0.000
38	A	288	GLY	0	-0.003	-0.002	21.834	-0.671	-0.671	0.000	0.000	0.000	0.000
39	A	289	THR	0	-0.029	-0.031	21.497	0.482	0.482	0.000	0.000	0.000	0.000
40	A	290	MET	0	-0.013	0.010	22.753	0.053	0.053	0.000	0.000	0.000	0.000
41	A	291	LEU	0	0.023	0.006	18.435	0.627	0.627	0.000	0.000	0.000	0.000
42	A	292	VAL	0	-0.043	-0.013	21.390	-0.715	-0.715	0.000	0.000	0.000	0.000
43	A	293	TRP	0	0.006	0.009	21.795	0.682	0.682	0.000	0.000	0.000	0.000
44	A	294	SER	0	-0.024	-0.028	19.056	0.367	0.367	0.000	0.000	0.000	0.000
45	A	295	GLU	-1	-0.845	-0.932	20.275	13.513	13.513	0.000	0.000	0.000	0.000
46	A	296	LEU	0	-0.009	0.006	14.274	0.213	0.213	0.000	0.000	0.000	0.000
47	A	297	ILE	0	-0.051	-0.009	18.138	-0.930	-0.930	0.000	0.000	0.000	0.000
48	A	298	THR	0	0.046	0.009	17.383	0.148	0.148	0.000	0.000	0.000	0.000
49	A	299	PRO	0	0.030	0.005	12.022	0.165	0.165	0.000	0.000	0.000	0.000
50	A	300	HIS	1	0.846	0.912	12.749	-20.419	-20.419	0.000	0.000	0.000	0.000
51	A	301	ALA	0	0.012	0.018	15.339	-0.605	-0.605	0.000	0.000	0.000	0.000
52	A	302	ILE	0	0.034	0.022	14.505	0.031	0.031	0.000	0.000	0.000	0.000
53	A	303	ARG	1	0.943	0.983	18.660	-13.640	-13.640	0.000	0.000	0.000	0.000
54	A	304	VAL	0	0.020	0.003	20.795	0.304	0.304	0.000	0.000	0.000	0.000
55	A	305	GLN	0	-0.009	-0.007	23.430	-0.650	-0.650	0.000	0.000	0.000	0.000
56	A	306	THR	0	-0.083	-0.032	26.613	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	307	PRO	0	0.056	0.032	26.421	-0.340	-0.340	0.000	0.000	0.000	0.000
58	A	308	PRO	0	0.032	0.022	29.337	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	309	ARG	1	0.887	0.953	27.895	-10.596	-10.596	0.000	0.000	0.000	0.000
60	A	310	HIS	0	0.035	0.011	32.744	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	311	ILE	0	-0.024	-0.015	33.930	-0.279	-0.279	0.000	0.000	0.000	0.000
62	A	312	PRO	0	-0.002	-0.001	32.970	0.359	0.359	0.000	0.000	0.000	0.000
63	A	313	GLY	0	0.029	0.016	31.394	0.003	0.003	0.000	0.000	0.000	0.000
64	A	314	VAL	0	-0.039	-0.021	25.164	0.158	0.158	0.000	0.000	0.000	0.000
65	A	315	VAL	0	-0.039	-0.006	23.727	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	316	GLU	-1	-0.911	-0.966	19.911	14.759	14.759	0.000	0.000	0.000	0.000
67	A	317	VAL	0	-0.026	-0.020	18.212	0.017	0.017	0.000	0.000	0.000	0.000
68	A	318	THR	0	-0.044	-0.021	14.980	0.805	0.805	0.000	0.000	0.000	0.000
69	A	319	LEU	0	0.074	0.033	11.241	-0.442	-0.442	0.000	0.000	0.000	0.000
70	A	320	SER	0	-0.064	-0.024	12.079	0.481	0.481	0.000	0.000	0.000	0.000
71	A	321	TYR	0	0.063	0.021	8.637	-0.351	-0.351	0.000	0.000	0.000	0.000
72	A	322	LYS	1	0.986	0.994	10.763	-24.850	-24.850	0.000	0.000	0.000	0.000
73	A	323	SER	0	0.025	0.029	12.642	0.602	0.602	0.000	0.000	0.000	0.000
74	A	324	LYS	1	0.949	0.975	5.419	-46.128	-46.128	0.000	0.000	0.000	0.000
75	A	325	GLN	0	0.010	-0.010	11.297	0.084	0.084	0.000	0.000	0.000	0.000
76	A	326	PHE	0	0.008	-0.004	5.816	1.286	1.286	0.000	0.000	0.000	0.000
77	A	327	CYS	0	-0.014	0.004	10.292	-2.161	-2.161	0.000	0.000	0.000	0.000
78	A	328	LYS	1	0.976	0.992	12.154	-17.730	-17.730	0.000	0.000	0.000	0.000
79	A	329	GLY	0	-0.024	0.005	12.598	-1.059	-1.059	0.000	0.000	0.000	0.000
80	A	330	ALA	0	0.003	0.000	12.924	-1.197	-1.197	0.000	0.000	0.000	0.000
81	A	331	PRO	0	-0.007	0.018	14.150	0.900	0.900	0.000	0.000	0.000	0.000
82	A	332	GLY	0	0.025	0.024	16.418	-0.591	-0.591	0.000	0.000	0.000	0.000
83	A	333	ARG	1	0.946	0.965	18.614	-12.097	-12.097	0.000	0.000	0.000	0.000
84	A	334	PHE	0	0.019	0.018	22.242	-0.192	-0.192	0.000	0.000	0.000	0.000
85	A	335	VAL	0	-0.009	-0.020	25.116	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	336	TYR	0	-0.019	-0.022	27.492	0.041	0.041	0.000	0.000	0.000	0.000
87	A	337	THR	0	0.059	0.033	31.471	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	338	ALA	0	0.001	-0.003	35.022	0.019	0.019	0.000	0.000	0.000	0.000
89	A	339	LEU	0	-0.033	-0.029	38.249	-0.141	-0.141	0.000	0.000	0.000	0.000
90	A	340	ASN	0	0.019	-0.001	41.269	-0.256	-0.256	0.000	0.000	0.000	0.000
91	A	341	GLU	-1	-0.859	-0.919	36.848	8.437	8.437	0.000	0.000	0.000	0.000
92	A	342	PRO	0	0.049	0.023	41.721	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	343	THR	0	0.015	-0.002	40.549	-0.163	-0.163	0.000	0.000	0.000	0.000
94	A	344	ILE	0	0.013	0.011	39.418	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	345	ASP	-1	-0.937	-0.975	43.391	6.570	6.570	0.000	0.000	0.000	0.000
96	A	346	TYR	0	0.004	-0.001	46.531	-0.193	-0.193	0.000	0.000	0.000	0.000
97	A	347	GLY	0	0.010	-0.003	46.863	-0.151	-0.151	0.000	0.000	0.000	0.000
98	A	348	PHE	0	0.028	0.002	43.839	-0.118	-0.118	0.000	0.000	0.000	0.000
99	A	349	GLN	0	0.006	0.006	49.023	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	350	ARG	1	0.903	0.957	50.384	-6.252	-6.252	0.000	0.000	0.000	0.000
101	A	351	LEU	0	0.045	0.014	48.604	-0.130	-0.130	0.000	0.000	0.000	0.000
102	A	352	GLN	0	-0.015	-0.002	52.724	-0.175	-0.175	0.000	0.000	0.000	0.000
103	A	353	LYS	1	0.908	0.955	54.660	-5.598	-5.598	0.000	0.000	0.000	0.000
104	A	354	VAL	0	-0.028	-0.005	55.259	-0.091	-0.091	0.000	0.000	0.000	0.000
105	A	355	ILE	0	-0.026	0.003	53.077	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	356	PRO	0	0.004	0.004	56.834	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	357	ARG	1	0.839	0.901	59.081	-5.286	-5.286	0.000	0.000	0.000	0.000
108	A	358	HIS	0	-0.029	-0.019	58.400	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	359	PRO	0	-0.008	-0.023	62.721	0.000	0.000	0.000	0.000	0.000	0.000
110	A	360	GLY	0	0.025	0.026	63.330	0.032	0.032	0.000	0.000	0.000	0.000
111	A	361	ASP	-1	-0.783	-0.887	59.630	5.583	5.583	0.000	0.000	0.000	0.000
112	A	362	PRO	0	0.013	0.009	56.846	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	363	GLU	-1	-0.834	-0.905	59.828	5.123	5.123	0.000	0.000	0.000	0.000
114	A	364	ARG	1	0.862	0.932	52.378	-6.075	-6.075	0.000	0.000	0.000	0.000
115	A	365	LEU	0	-0.012	-0.015	54.509	0.046	0.046	0.000	0.000	0.000	0.000
116	A	366	PRO	0	0.046	0.024	50.742	0.072	0.072	0.000	0.000	0.000	0.000
117	A	367	LYS	1	0.989	0.987	45.676	-7.012	-7.012	0.000	0.000	0.000	0.000
118	A	368	GLU	-1	-0.872	-0.946	46.186	6.806	6.806	0.000	0.000	0.000	0.000
119	A	369	VAL	0	0.008	0.002	47.937	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	370	LEU	0	-0.050	-0.014	49.832	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	371	LEU	0	0.004	-0.002	44.008	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	372	LYS	1	0.956	0.990	47.980	-6.108	-6.108	0.000	0.000	0.000	0.000
123	A	373	ARG	1	0.842	0.929	49.474	-5.765	-5.765	0.000	0.000	0.000	0.000
124	A	374	ALA	0	0.007	0.010	49.187	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	375	ALA	0	0.001	-0.001	47.060	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	376	ASP	-1	-0.849	-0.926	48.880	6.233	6.233	0.000	0.000	0.000	0.000
127	A	377	LEU	0	-0.058	-0.040	51.880	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	378	VAL	0	-0.035	-0.018	48.356	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	379	GLU	-1	-0.944	-0.972	48.304	6.503	6.503	0.000	0.000	0.000	0.000
130	A	380	ALA	0	-0.003	-0.007	50.836	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	381	LEU	0	-0.101	-0.037	53.261	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	382	TYR	0	0.002	0.008	47.123	0.013	0.013	0.000	0.000	0.000	0.000
133	A	383	GLY	0	-0.059	-0.020	53.564	-0.069	-0.069	0.000	0.000	0.000	0.000
134	A	384	MET	0	-0.038	-0.012	55.921	-0.180	-0.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:251:GLU)