FMO DATABASE

FMODB ID: 1419Z

Calculation Name: 3TER-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TER

Chain ID: A

ChEMBL ID:

UniProt ID: G5EF60

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	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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-956312.850392
FMO2-HF: Nuclear repulsion	902751.525646
FMO2-HF: Total energy	-53561.324745
FMO2-MP2: Total energy	-53713.118906

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:258:VAL)

Summations of interaction energy for fragment #1(A:258:VAL)

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.
-13.07	-7.6	6.602	-5.399	-6.675	-0.028

Interaction energy analysis for fragmet #1(A:258:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / 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	260	HIS	0	-0.017	-0.018	2.068	-2.930	0.116	4.512	-3.256	-4.303	-0.003
4	A	261	THR	0	0.072	0.034	5.600	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	262	GLU	-1	-0.871	-0.917	2.515	-11.858	-9.434	2.090	-2.143	-2.372	-0.025
6	A	263	MET	0	0.027	0.027	5.841	0.711	0.711	0.000	0.000	0.000	0.000
7	A	264	GLU	-1	-0.846	-0.902	8.067	-0.408	-0.408	0.000	0.000	0.000	0.000
8	A	265	ASN	0	0.033	0.017	9.421	0.319	0.319	0.000	0.000	0.000	0.000
9	A	266	LEU	0	0.031	0.013	7.452	0.157	0.157	0.000	0.000	0.000	0.000
10	A	267	ARG	1	0.857	0.910	9.967	1.041	1.041	0.000	0.000	0.000	0.000
11	A	268	VAL	0	0.045	0.033	13.552	0.095	0.095	0.000	0.000	0.000	0.000
12	A	269	GLN	0	-0.081	-0.052	11.534	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	270	LEU	0	-0.016	-0.014	13.173	0.063	0.063	0.000	0.000	0.000	0.000
14	A	271	GLU	-1	-0.806	-0.875	16.218	-0.294	-0.294	0.000	0.000	0.000	0.000
15	A	272	GLU	-1	-0.787	-0.879	18.571	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	273	ALA	0	-0.038	-0.025	18.094	0.032	0.032	0.000	0.000	0.000	0.000
17	A	274	GLU	-1	-0.955	-0.977	20.030	-0.272	-0.272	0.000	0.000	0.000	0.000
18	A	275	ARG	1	0.780	0.855	21.875	0.302	0.302	0.000	0.000	0.000	0.000
19	A	276	ARG	1	0.725	0.849	22.274	0.278	0.278	0.000	0.000	0.000	0.000
20	A	277	LEU	0	-0.060	-0.008	22.090	0.013	0.013	0.000	0.000	0.000	0.000
21	A	278	GLU	-1	-0.937	-0.957	25.725	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	279	ALA	0	-0.045	-0.027	28.627	0.000	0.000	0.000	0.000	0.000	0.000
23	A	280	ASN	0	-0.029	-0.015	26.937	0.019	0.019	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.010	-0.005	30.508	0.012	0.012	0.000	0.000	0.000	0.000
25	A	282	ASN	0	-0.034	-0.014	30.947	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	283	GLY	0	0.007	0.004	30.481	0.008	0.008	0.000	0.000	0.000	0.000
27	A	284	SER	0	-0.049	-0.037	27.750	0.003	0.003	0.000	0.000	0.000	0.000
28	A	285	GLN	0	0.008	0.013	24.996	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	286	ALA	0	-0.005	0.022	22.095	0.011	0.011	0.000	0.000	0.000	0.000
30	A	287	PRO	0	0.016	-0.017	19.915	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	288	LEU	0	0.081	0.045	16.670	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	289	ALA	0	-0.018	-0.004	14.205	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	290	LEU	0	0.024	0.010	14.451	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	291	GLN	0	0.051	0.040	12.856	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	292	PRO	0	0.027	0.010	10.046	0.013	0.013	0.000	0.000	0.000	0.000
36	A	293	LEU	0	-0.079	-0.033	12.120	0.009	0.009	0.000	0.000	0.000	0.000
37	A	294	LEU	0	0.034	0.013	14.687	0.043	0.043	0.000	0.000	0.000	0.000
38	A	295	ARG	1	0.812	0.899	12.849	0.618	0.618	0.000	0.000	0.000	0.000
39	A	296	ARG	1	0.913	0.960	10.670	0.495	0.495	0.000	0.000	0.000	0.000
40	A	297	THR	0	-0.065	-0.043	14.425	0.065	0.065	0.000	0.000	0.000	0.000
41	A	298	CYS	0	-0.009	0.007	18.036	0.036	0.036	0.000	0.000	0.000	0.000
42	A	299	GLU	-1	-0.832	-0.912	13.742	-0.436	-0.436	0.000	0.000	0.000	0.000
43	A	300	ASN	0	-0.016	-0.012	15.776	0.038	0.038	0.000	0.000	0.000	0.000
44	A	301	GLU	-1	-0.799	-0.855	18.640	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	302	MET	0	0.030	0.006	21.098	0.023	0.023	0.000	0.000	0.000	0.000
46	A	303	ALA	0	-0.007	0.007	19.414	0.017	0.017	0.000	0.000	0.000	0.000
47	A	304	PHE	0	-0.030	-0.020	21.239	0.021	0.021	0.000	0.000	0.000	0.000
48	A	305	LEU	0	0.001	0.006	24.071	0.014	0.014	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.813	-0.905	24.286	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	307	LYS	1	0.952	0.985	24.787	0.019	0.019	0.000	0.000	0.000	0.000
51	A	308	GLN	0	-0.028	-0.030	26.538	0.014	0.014	0.000	0.000	0.000	0.000
52	A	309	ARG	1	0.811	0.918	28.910	0.075	0.075	0.000	0.000	0.000	0.000
53	A	310	GLN	0	0.020	-0.001	24.853	0.014	0.014	0.000	0.000	0.000	0.000
54	A	311	ASP	-1	-0.881	-0.941	29.863	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	312	CYS	0	-0.033	-0.002	32.222	0.004	0.004	0.000	0.000	0.000	0.000
56	A	313	PHE	0	0.018	0.007	33.257	0.003	0.003	0.000	0.000	0.000	0.000
57	A	314	LYS	1	0.863	0.918	28.982	0.014	0.014	0.000	0.000	0.000	0.000
58	A	315	GLU	-1	-0.743	-0.844	35.247	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	316	MET	0	-0.045	-0.024	38.022	0.000	0.000	0.000	0.000	0.000	0.000
60	A	317	LYS	1	0.932	0.974	36.942	0.015	0.015	0.000	0.000	0.000	0.000
61	A	318	GLU	-1	-0.806	-0.892	39.429	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	319	ALA	0	0.026	0.005	41.257	0.001	0.001	0.000	0.000	0.000	0.000
63	A	320	ILE	0	-0.022	-0.006	42.918	0.000	0.000	0.000	0.000	0.000	0.000
64	A	321	GLU	-1	-0.890	-0.951	41.674	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	322	MET	0	-0.088	-0.037	44.454	0.001	0.001	0.000	0.000	0.000	0.000
66	A	323	VAL	0	0.024	0.016	47.478	0.001	0.001	0.000	0.000	0.000	0.000
67	A	324	ASP	-1	-0.785	-0.866	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	325	ARG	1	0.945	0.972	48.794	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	326	LEU	0	-0.060	-0.019	50.678	0.001	0.001	0.000	0.000	0.000	0.000
70	A	327	GLN	0	-0.026	-0.033	52.658	0.000	0.000	0.000	0.000	0.000	0.000
71	A	328	LYS	1	0.775	0.879	49.847	0.001	0.001	0.000	0.000	0.000	0.000
72	A	329	LYS	1	0.824	0.903	54.871	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	330	GLN	0	0.068	0.051	55.988	0.000	0.000	0.000	0.000	0.000	0.000
74	A	331	GLY	0	-0.003	-0.014	57.532	0.001	0.001	0.000	0.000	0.000	0.000
75	A	332	SER	0	0.030	0.011	61.258	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	333	VAL	0	0.089	0.057	64.732	0.001	0.001	0.000	0.000	0.000	0.000
77	A	334	LEU	0	0.020	0.018	67.126	0.000	0.000	0.000	0.000	0.000	0.000
78	A	335	SER	0	-0.001	0.003	68.340	0.000	0.000	0.000	0.000	0.000	0.000
79	A	336	SER	0	-0.019	-0.021	63.792	0.001	0.001	0.000	0.000	0.000	0.000
80	A	337	LEU	0	0.003	0.011	61.100	0.000	0.000	0.000	0.000	0.000	0.000
81	A	338	LYS	1	0.839	0.897	64.245	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	339	LEU	0	0.053	0.020	65.153	0.000	0.000	0.000	0.000	0.000	0.000
83	A	340	ALA	0	0.016	0.022	61.323	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	341	THR	0	-0.012	-0.003	61.932	0.000	0.000	0.000	0.000	0.000	0.000
85	A	342	GLY	0	-0.004	0.002	63.183	0.000	0.000	0.000	0.000	0.000	0.000
86	A	343	ALA	0	-0.025	-0.015	58.094	0.000	0.000	0.000	0.000	0.000	0.000
87	A	344	ALA	0	0.022	0.020	55.162	0.000	0.000	0.000	0.000	0.000	0.000
88	A	345	SER	0	-0.008	-0.040	56.736	0.001	0.001	0.000	0.000	0.000	0.000
89	A	346	THR	0	0.017	-0.010	53.053	0.000	0.000	0.000	0.000	0.000	0.000
90	A	347	SER	0	0.048	0.017	52.951	0.000	0.000	0.000	0.000	0.000	0.000
91	A	348	ASP	-1	-0.820	-0.867	53.064	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	349	GLN	0	-0.056	-0.022	51.049	0.000	0.000	0.000	0.000	0.000	0.000
93	A	350	VAL	0	0.015	0.020	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	351	ASP	-1	-0.911	-0.952	48.174	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	352	SER	0	-0.040	-0.033	48.712	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	353	LYS	1	0.837	0.908	40.680	0.006	0.006	0.000	0.000	0.000	0.000
97	A	354	ILE	0	0.032	0.011	44.155	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	355	PHE	0	-0.008	-0.001	44.432	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	356	ALA	0	0.014	0.010	43.567	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	357	LEU	0	-0.021	-0.010	38.931	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	358	LYS	1	0.962	0.976	39.839	0.021	0.021	0.000	0.000	0.000	0.000
102	A	359	SER	0	-0.006	-0.008	40.873	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	360	ARG	1	0.767	0.865	35.474	0.018	0.018	0.000	0.000	0.000	0.000
104	A	361	MET	0	0.024	-0.004	33.520	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	362	GLU	-1	-0.809	-0.884	36.030	-0.056	-0.056	0.000	0.000	0.000	0.000
106	A	363	LYS	1	0.901	0.941	36.394	0.032	0.032	0.000	0.000	0.000	0.000
107	A	364	ILE	0	0.006	0.014	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	365	HIS	0	0.035	0.017	32.227	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	366	THR	0	-0.031	0.004	33.702	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	367	LEU	0	0.058	0.033	29.778	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	368	THR	0	-0.021	-0.018	27.934	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	369	ARG	1	0.867	0.905	29.112	0.058	0.058	0.000	0.000	0.000	0.000
113	A	370	GLU	-1	-0.883	-0.942	30.975	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	371	THR	0	-0.063	-0.045	25.539	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	372	GLN	0	-0.023	-0.017	26.118	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	373	GLU	-1	-0.925	-0.954	27.443	-0.107	-0.107	0.000	0.000	0.000	0.000
117	A	374	ARG	1	0.842	0.895	25.857	0.111	0.111	0.000	0.000	0.000	0.000
118	A	375	TRP	0	-0.007	-0.034	21.068	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	376	LEU	0	0.023	0.021	24.834	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	377	GLN	0	-0.019	-0.005	26.846	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	378	ILE	0	0.004	0.010	22.854	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	379	GLU	-1	-0.748	-0.870	21.997	-0.262	-0.262	0.000	0.000	0.000	0.000
123	A	380	SER	0	-0.073	-0.042	24.094	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	381	LEU	0	-0.003	-0.006	26.921	0.007	0.007	0.000	0.000	0.000	0.000
125	A	382	CYS	0	-0.071	-0.045	21.738	0.000	0.000	0.000	0.000	0.000	0.000
126	A	383	GLY	0	0.073	0.044	23.269	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	384	PHE	0	-0.023	-0.025	18.850	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	385	PRO	0	0.010	0.014	18.367	0.015	0.015	0.000	0.000	0.000	0.000
129	A	386	LEU	0	-0.110	-0.074	17.544	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	387	LEU	0	-0.033	-0.014	18.099	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:VAL)