FMO DATABASE

FMODB ID: 3Q3YL

Calculation Name: 3TER-A-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	132
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-958707.976309
FMO2-HF: Nuclear repulsion	904977.536799
FMO2-HF: Total energy	-53730.43951
FMO2-MP2: Total energy	-53882.930961

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:257:ACE )

Summations of interaction energy for fragment #1(A:257:ACE )

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.
1.378	2.976	4.532	-3.499	-2.631	-0.03

Interaction energy analysis for fragmet #1(A:257:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.013

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	259	ASN	0	-0.022	-0.005	3.829	1.121	1.926	-0.005	-0.344	-0.457	-0.001
4	A	260	HIS	0	0.010	0.011	3.444	0.603	0.762	0.005	-0.064	-0.099	0.000
5	A	261	THR	0	0.050	0.021	8.329	0.060	0.060	0.000	0.000	0.000	0.000
6	A	262	GLU	-1	-0.843	-0.929	2.579	-0.297	0.337	4.532	-3.091	-2.075	-0.029
7	A	263	MET	0	-0.024	-0.013	6.900	0.116	0.116	0.000	0.000	0.000	0.000
8	A	264	GLU	-1	-0.937	-0.961	9.140	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	265	ASN	0	0.040	0.008	9.460	0.009	0.009	0.000	0.000	0.000	0.000
10	A	266	LEU	0	0.021	0.020	8.984	0.029	0.029	0.000	0.000	0.000	0.000
11	A	267	ARG	1	0.924	0.960	11.198	0.305	0.305	0.000	0.000	0.000	0.000
12	A	268	VAL	0	0.031	0.031	14.234	0.021	0.021	0.000	0.000	0.000	0.000
13	A	269	GLN	0	-0.079	-0.065	11.251	0.007	0.007	0.000	0.000	0.000	0.000
14	A	270	LEU	0	-0.021	-0.025	13.741	0.007	0.007	0.000	0.000	0.000	0.000
15	A	271	GLU	-1	-0.889	-0.918	16.354	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	272	GLU	-1	-0.823	-0.917	18.849	0.031	0.031	0.000	0.000	0.000	0.000
17	A	273	ALA	0	-0.064	-0.030	17.999	0.008	0.008	0.000	0.000	0.000	0.000
18	A	274	GLU	-1	-0.940	-0.973	20.013	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	275	ARG	1	0.915	0.955	22.314	0.009	0.009	0.000	0.000	0.000	0.000
20	A	276	ARG	1	0.694	0.818	21.058	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	277	LEU	0	-0.063	-0.018	21.706	0.004	0.004	0.000	0.000	0.000	0.000
22	A	278	GLU	-1	-0.936	-0.948	25.243	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	279	ALA	0	-0.047	-0.028	28.510	0.004	0.004	0.000	0.000	0.000	0.000
24	A	280	ASN	0	-0.041	-0.009	26.774	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	281	SER	0	0.014	-0.020	29.811	0.003	0.003	0.000	0.000	0.000	0.000
26	A	282	ASN	0	-0.049	-0.018	32.263	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	283	GLY	0	0.019	0.025	29.861	0.001	0.001	0.000	0.000	0.000	0.000
28	A	284	SER	0	-0.061	-0.020	28.241	0.003	0.003	0.000	0.000	0.000	0.000
29	A	285	GLN	0	0.061	0.028	24.474	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	286	ALA	0	-0.013	0.009	21.683	0.006	0.006	0.000	0.000	0.000	0.000
31	A	287	PRO	0	0.028	-0.003	19.156	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	288	LEU	0	0.101	0.049	16.179	0.018	0.018	0.000	0.000	0.000	0.000
33	A	289	ALA	0	-0.016	0.005	13.595	0.007	0.007	0.000	0.000	0.000	0.000
34	A	290	LEU	0	0.011	-0.010	13.784	0.043	0.043	0.000	0.000	0.000	0.000
35	A	291	GLN	0	0.045	0.040	12.912	0.032	0.032	0.000	0.000	0.000	0.000
36	A	292	PRO	0	0.036	0.030	10.136	0.001	0.001	0.000	0.000	0.000	0.000
37	A	293	LEU	0	-0.085	-0.046	12.284	0.020	0.020	0.000	0.000	0.000	0.000
38	A	294	LEU	0	0.031	0.002	14.012	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	295	ARG	1	1.000	1.025	13.714	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	296	ARG	1	0.978	0.992	9.944	-0.507	-0.507	0.000	0.000	0.000	0.000
41	A	297	THR	0	-0.081	-0.035	14.067	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	298	CYS	0	0.008	0.010	17.491	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	299	GLU	-1	-0.936	-0.978	14.090	0.027	0.027	0.000	0.000	0.000	0.000
44	A	300	ASN	0	-0.007	-0.014	15.701	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	301	GLU	-1	-0.805	-0.858	18.652	0.061	0.061	0.000	0.000	0.000	0.000
46	A	302	MET	0	0.031	0.006	21.575	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	303	ALA	0	0.016	0.023	19.727	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	304	PHE	0	-0.045	-0.036	20.753	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	305	LEU	0	0.007	0.006	23.971	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	306	GLU	-1	-0.851	-0.922	24.757	0.005	0.005	0.000	0.000	0.000	0.000
51	A	307	LYS	1	0.903	0.950	24.728	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	308	GLN	0	0.004	-0.007	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	309	ARG	1	0.945	0.976	29.676	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	310	GLN	0	-0.056	-0.032	25.661	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	311	ASP	-1	-0.890	-0.941	30.275	0.024	0.024	0.000	0.000	0.000	0.000
56	A	312	CYS	0	-0.051	-0.032	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	313	PHE	0	0.019	0.015	34.000	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	314	LYS	1	0.932	0.952	30.616	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	315	GLU	-1	-0.848	-0.931	35.961	0.014	0.014	0.000	0.000	0.000	0.000
60	A	316	MET	0	-0.089	-0.046	38.656	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	317	LYS	1	0.913	0.964	38.219	0.002	0.002	0.000	0.000	0.000	0.000
62	A	318	GLU	-1	-0.845	-0.922	40.248	0.010	0.010	0.000	0.000	0.000	0.000
63	A	319	ALA	0	-0.021	-0.021	41.998	0.000	0.000	0.000	0.000	0.000	0.000
64	A	320	ILE	0	-0.017	-0.005	43.857	0.000	0.000	0.000	0.000	0.000	0.000
65	A	321	GLU	-1	-0.880	-0.936	43.684	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	322	MET	0	-0.114	-0.047	44.554	0.000	0.000	0.000	0.000	0.000	0.000
67	A	323	VAL	0	-0.003	-0.002	48.428	0.000	0.000	0.000	0.000	0.000	0.000
68	A	324	ASP	-1	-0.824	-0.908	49.005	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	325	ARG	1	0.827	0.904	49.847	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	326	LEU	0	-0.053	-0.036	52.068	0.000	0.000	0.000	0.000	0.000	0.000
71	A	327	GLN	0	-0.005	0.007	54.168	0.000	0.000	0.000	0.000	0.000	0.000
72	A	328	LYS	1	0.905	0.970	51.712	0.000	0.000	0.000	0.000	0.000	0.000
73	A	329	LYS	1	0.908	0.968	56.272	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	330	GLN	0	0.096	0.063	57.634	0.000	0.000	0.000	0.000	0.000	0.000
75	A	331	GLY	0	-0.010	-0.005	59.367	0.000	0.000	0.000	0.000	0.000	0.000
76	A	332	SER	0	0.021	-0.019	62.244	0.000	0.000	0.000	0.000	0.000	0.000
77	A	333	VAL	0	0.037	-0.007	65.261	0.000	0.000	0.000	0.000	0.000	0.000
78	A	334	LEU	0	0.006	0.025	68.813	0.000	0.000	0.000	0.000	0.000	0.000
79	A	335	SER	0	0.018	0.002	69.824	0.000	0.000	0.000	0.000	0.000	0.000
80	A	336	SER	0	0.010	0.018	64.082	0.000	0.000	0.000	0.000	0.000	0.000
81	A	337	LEU	0	-0.055	-0.022	61.685	0.000	0.000	0.000	0.000	0.000	0.000
82	A	338	LYS	1	0.874	0.930	64.510	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	339	LEU	0	0.035	0.020	66.192	0.000	0.000	0.000	0.000	0.000	0.000
84	A	340	ALA	0	0.001	-0.001	61.320	0.000	0.000	0.000	0.000	0.000	0.000
85	A	341	THR	0	-0.019	-0.011	61.781	0.001	0.001	0.000	0.000	0.000	0.000
86	A	342	GLY	0	0.025	0.022	62.996	0.000	0.000	0.000	0.000	0.000	0.000
87	A	343	ALA	0	-0.014	-0.013	57.792	0.001	0.001	0.000	0.000	0.000	0.000
88	A	344	ALA	0	0.029	0.021	55.517	0.000	0.000	0.000	0.000	0.000	0.000
89	A	345	SER	0	-0.017	0.004	57.000	0.000	0.000	0.000	0.000	0.000	0.000
90	A	346	THR	0	0.023	-0.003	53.120	0.000	0.000	0.000	0.000	0.000	0.000
91	A	347	SER	0	0.050	0.005	53.256	0.000	0.000	0.000	0.000	0.000	0.000
92	A	348	ASP	-1	-0.825	-0.899	53.840	0.008	0.008	0.000	0.000	0.000	0.000
93	A	349	GLN	0	-0.064	-0.039	50.882	0.000	0.000	0.000	0.000	0.000	0.000
94	A	350	VAL	0	-0.004	-0.009	48.564	0.001	0.001	0.000	0.000	0.000	0.000
95	A	351	ASP	-1	-0.896	-0.941	48.811	0.008	0.008	0.000	0.000	0.000	0.000
96	A	352	SER	0	-0.039	-0.021	49.579	0.001	0.001	0.000	0.000	0.000	0.000
97	A	353	LYS	1	0.913	0.960	42.207	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	354	ILE	0	0.014	0.002	44.616	0.001	0.001	0.000	0.000	0.000	0.000
99	A	355	PHE	0	-0.007	0.014	45.056	0.000	0.000	0.000	0.000	0.000	0.000
100	A	356	ALA	0	0.012	0.004	43.444	0.001	0.001	0.000	0.000	0.000	0.000
101	A	357	LEU	0	-0.030	-0.013	39.286	0.001	0.001	0.000	0.000	0.000	0.000
102	A	358	LYS	1	0.990	0.979	40.371	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	359	SER	0	0.044	0.036	41.528	0.000	0.000	0.000	0.000	0.000	0.000
104	A	360	ARG	1	0.823	0.924	35.493	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	361	MET	0	0.061	0.023	33.870	0.001	0.001	0.000	0.000	0.000	0.000
106	A	362	GLU	-1	-0.889	-0.940	36.945	0.010	0.010	0.000	0.000	0.000	0.000
107	A	363	LYS	1	0.946	0.956	36.064	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	364	ILE	0	-0.048	-0.025	31.818	0.002	0.002	0.000	0.000	0.000	0.000
109	A	365	HIS	0	0.006	-0.012	32.945	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	366	THR	0	-0.017	-0.002	34.203	0.000	0.000	0.000	0.000	0.000	0.000
111	A	367	LEU	0	0.024	0.029	30.102	0.001	0.001	0.000	0.000	0.000	0.000
112	A	368	THR	0	-0.011	-0.016	28.984	0.001	0.001	0.000	0.000	0.000	0.000
113	A	369	ARG	1	0.934	0.970	29.811	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	370	GLU	-1	-0.850	-0.929	31.614	0.029	0.029	0.000	0.000	0.000	0.000
115	A	371	THR	0	-0.097	-0.048	26.031	0.005	0.005	0.000	0.000	0.000	0.000
116	A	372	GLN	0	-0.027	-0.021	26.943	0.003	0.003	0.000	0.000	0.000	0.000
117	A	373	GLU	-1	-0.909	-0.940	27.852	0.024	0.024	0.000	0.000	0.000	0.000
118	A	374	ARG	1	0.845	0.901	25.444	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	375	TRP	0	-0.003	-0.021	20.322	0.008	0.008	0.000	0.000	0.000	0.000
120	A	376	LEU	0	0.037	0.036	24.961	0.001	0.001	0.000	0.000	0.000	0.000
121	A	377	GLN	0	0.011	0.006	27.162	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	378	ILE	0	-0.035	-0.023	22.845	0.003	0.003	0.000	0.000	0.000	0.000
123	A	379	GLU	-1	-0.773	-0.908	22.364	0.023	0.023	0.000	0.000	0.000	0.000
124	A	380	SER	0	-0.096	-0.037	24.156	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	381	LEU	0	-0.018	-0.017	26.781	0.000	0.000	0.000	0.000	0.000	0.000
126	A	382	CYS	0	-0.071	-0.038	21.638	0.009	0.009	0.000	0.000	0.000	0.000
127	A	383	GLY	0	0.055	0.032	23.105	0.003	0.003	0.000	0.000	0.000	0.000
128	A	384	PHE	0	-0.030	-0.022	18.776	0.001	0.001	0.000	0.000	0.000	0.000
129	A	385	PRO	0	0.033	0.026	18.729	0.006	0.006	0.000	0.000	0.000	0.000
130	A	386	LEU	0	-0.103	-0.070	17.340	0.014	0.014	0.000	0.000	0.000	0.000
131	A	387	LEU	0	-0.012	-0.009	19.090	0.005	0.005	0.000	0.000	0.000	0.000
132	A	388	NME	0	-0.015	0.006	20.151	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:257:ACE )