FMO DATABASE

FMODB ID: Q126Y

Calculation Name: 3W6J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W6J

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0E0

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	OptHSide
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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1403708.431385
FMO2-HF: Nuclear repulsion	1340479.389865
FMO2-HF: Total energy	-63229.04152
FMO2-MP2: Total energy	-63417.194263

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:15:LYS)

Summations of interaction energy for fragment #1(B:15:LYS)

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.
-195.426	-195.803	28.702	-14.593	-13.731	-0.151

Interaction energy analysis for fragmet #1(B:15:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.908

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	17	ALA	0	0.067	0.028	3.007	0.975	3.782	0.071	-1.337	-1.542	0.002
4	B	18	LYS	1	0.832	0.880	2.357	63.496	65.186	2.670	-1.382	-2.977	-0.005
5	B	19	ALA	0	0.019	0.013	3.761	4.215	4.430	0.005	-0.007	-0.213	0.000
6	B	20	ILE	0	0.015	0.015	5.784	3.254	3.254	0.000	0.000	0.000	0.000
7	B	21	VAL	0	0.028	0.010	7.128	2.512	2.512	0.000	0.000	0.000	0.000
8	B	22	GLU	-1	-0.834	-0.907	7.789	-24.801	-24.801	0.000	0.000	0.000	0.000
9	B	23	ALA	0	-0.019	-0.009	9.611	2.075	2.075	0.000	0.000	0.000	0.000
10	B	24	LEU	0	-0.023	-0.012	11.283	1.547	1.547	0.000	0.000	0.000	0.000
11	B	25	LEU	0	-0.001	-0.013	11.606	1.165	1.165	0.000	0.000	0.000	0.000
12	B	26	PHE	0	-0.056	-0.026	13.574	1.132	1.132	0.000	0.000	0.000	0.000
13	B	27	ALA	0	-0.032	-0.015	15.420	0.933	0.933	0.000	0.000	0.000	0.000
14	B	28	ALA	0	-0.032	0.002	17.043	0.772	0.772	0.000	0.000	0.000	0.000
15	B	29	GLY	0	0.006	0.010	18.396	0.757	0.757	0.000	0.000	0.000	0.000
16	B	30	ASP	-1	-0.974	-1.006	20.084	-12.735	-12.735	0.000	0.000	0.000	0.000
17	B	31	GLU	-1	-0.970	-0.964	22.592	-11.380	-11.380	0.000	0.000	0.000	0.000
18	B	32	GLY	0	-0.033	-0.012	18.616	-0.160	-0.160	0.000	0.000	0.000	0.000
19	B	33	LEU	0	-0.020	-0.017	15.062	0.188	0.188	0.000	0.000	0.000	0.000
20	B	34	SER	0	0.027	0.005	17.959	-0.579	-0.579	0.000	0.000	0.000	0.000
21	B	35	LEU	0	-0.009	-0.012	13.620	-0.574	-0.574	0.000	0.000	0.000	0.000
22	B	36	SER	0	-0.009	-0.026	15.462	-0.491	-0.491	0.000	0.000	0.000	0.000
23	B	37	GLN	0	0.006	0.018	17.206	-0.246	-0.246	0.000	0.000	0.000	0.000
24	B	38	ILE	0	0.012	0.007	11.150	-0.430	-0.430	0.000	0.000	0.000	0.000
25	B	39	ALA	0	-0.007	-0.013	12.500	-0.926	-0.926	0.000	0.000	0.000	0.000
26	B	40	ALA	0	-0.007	0.001	13.538	-0.020	-0.020	0.000	0.000	0.000	0.000
27	B	41	VAL	0	-0.057	-0.030	12.926	0.276	0.276	0.000	0.000	0.000	0.000
28	B	42	LEU	0	-0.083	-0.044	7.762	-0.665	-0.665	0.000	0.000	0.000	0.000
29	B	43	GLU	-1	-0.955	-0.957	11.302	-17.406	-17.406	0.000	0.000	0.000	0.000
30	B	44	VAL	0	-0.046	-0.009	9.487	-0.634	-0.634	0.000	0.000	0.000	0.000
31	B	45	SER	0	-0.001	0.000	12.770	1.019	1.019	0.000	0.000	0.000	0.000
32	B	46	GLU	-1	-0.770	-0.898	12.920	-17.779	-17.779	0.000	0.000	0.000	0.000
33	B	47	LEU	0	-0.049	-0.018	12.958	-0.803	-0.803	0.000	0.000	0.000	0.000
34	B	48	GLU	-1	-0.885	-0.960	8.720	-28.276	-28.276	0.000	0.000	0.000	0.000
35	B	49	ALA	0	0.024	0.008	8.782	-3.574	-3.574	0.000	0.000	0.000	0.000
36	B	50	LYS	1	0.820	0.903	9.386	17.788	17.788	0.000	0.000	0.000	0.000
37	B	51	ALA	0	0.034	0.033	6.777	-0.971	-0.971	0.000	0.000	0.000	0.000
38	B	52	VAL	0	-0.016	-0.005	4.350	-4.575	-4.408	-0.001	-0.008	-0.158	0.000
39	B	53	ILE	0	0.010	0.001	6.405	-1.331	-1.331	0.000	0.000	0.000	0.000
40	B	54	GLU	-1	-0.892	-0.948	8.871	-25.355	-25.355	0.000	0.000	0.000	0.000
41	B	55	GLU	-1	-0.816	-0.877	1.781	-150.560	-155.816	25.957	-11.859	-8.841	-0.148
42	B	56	LEU	0	0.029	0.015	6.356	1.230	1.230	0.000	0.000	0.000	0.000
43	B	57	GLN	0	-0.016	-0.012	7.559	2.837	2.837	0.000	0.000	0.000	0.000
44	B	58	GLN	0	-0.016	0.000	8.273	3.544	3.544	0.000	0.000	0.000	0.000
45	B	59	ASP	-1	-0.801	-0.893	6.446	-43.648	-43.648	0.000	0.000	0.000	0.000
46	B	60	CYS	0	-0.138	-0.055	9.501	2.810	2.810	0.000	0.000	0.000	0.000
47	B	61	ARG	1	0.839	0.898	12.595	24.771	24.771	0.000	0.000	0.000	0.000
48	B	62	ARG	1	0.827	0.899	11.199	24.078	24.078	0.000	0.000	0.000	0.000
49	B	63	GLU	-1	-0.926	-0.972	14.818	-15.021	-15.021	0.000	0.000	0.000	0.000
50	B	64	GLU	-1	-0.852	-0.890	13.567	-21.017	-21.017	0.000	0.000	0.000	0.000
51	B	65	ARG	1	0.807	0.904	10.306	23.794	23.794	0.000	0.000	0.000	0.000
52	B	66	GLY	0	0.050	0.013	16.310	0.570	0.570	0.000	0.000	0.000	0.000
53	B	67	ILE	0	-0.035	-0.022	14.149	0.824	0.824	0.000	0.000	0.000	0.000
54	B	68	GLN	0	0.001	-0.008	15.518	-0.383	-0.383	0.000	0.000	0.000	0.000
55	B	69	LEU	0	0.037	0.029	11.169	0.562	0.562	0.000	0.000	0.000	0.000
56	B	70	VAL	0	-0.047	-0.024	14.995	-0.108	-0.108	0.000	0.000	0.000	0.000
57	B	71	GLU	-1	-0.792	-0.894	17.169	-18.428	-18.428	0.000	0.000	0.000	0.000
58	B	72	LEU	0	-0.075	-0.052	19.010	0.666	0.666	0.000	0.000	0.000	0.000
59	B	73	GLY	0	0.029	0.019	22.682	0.432	0.432	0.000	0.000	0.000	0.000
60	B	74	GLY	0	-0.001	0.003	20.942	0.280	0.280	0.000	0.000	0.000	0.000
61	B	75	VAL	0	-0.007	0.010	20.188	-0.396	-0.396	0.000	0.000	0.000	0.000
62	B	76	PHE	0	-0.018	-0.015	15.066	-0.414	-0.414	0.000	0.000	0.000	0.000
63	B	77	LEU	0	0.050	0.027	17.079	0.270	0.270	0.000	0.000	0.000	0.000
64	B	78	LEU	0	0.005	-0.001	12.578	-0.829	-0.829	0.000	0.000	0.000	0.000
65	B	79	ALA	0	0.036	0.023	16.649	0.968	0.968	0.000	0.000	0.000	0.000
66	B	80	THR	0	0.024	0.010	19.007	-0.592	-0.592	0.000	0.000	0.000	0.000
67	B	81	LYS	1	0.885	0.965	17.282	17.707	17.707	0.000	0.000	0.000	0.000
68	B	82	LYS	1	0.963	0.962	22.090	12.605	12.605	0.000	0.000	0.000	0.000
69	B	83	GLU	-1	-0.881	-0.940	21.825	-13.691	-13.691	0.000	0.000	0.000	0.000
70	B	84	HIS	0	-0.001	-0.004	21.197	0.411	0.411	0.000	0.000	0.000	0.000
71	B	85	ALA	0	0.025	0.011	26.147	0.285	0.285	0.000	0.000	0.000	0.000
72	B	86	PRO	0	-0.035	-0.024	28.711	0.357	0.357	0.000	0.000	0.000	0.000
73	B	87	TYR	0	0.032	0.001	27.953	0.507	0.507	0.000	0.000	0.000	0.000
74	B	88	LEU	0	0.051	0.033	25.733	0.182	0.182	0.000	0.000	0.000	0.000
75	B	89	LYS	1	0.934	0.976	29.741	9.153	9.153	0.000	0.000	0.000	0.000
76	B	90	LYS	1	0.930	0.966	32.322	9.750	9.750	0.000	0.000	0.000	0.000
77	B	91	LEU	0	-0.031	-0.003	28.514	0.205	0.205	0.000	0.000	0.000	0.000
78	B	92	VAL	0	-0.021	-0.027	32.233	0.171	0.171	0.000	0.000	0.000	0.000
79	B	93	GLU	-1	-0.975	-0.982	34.660	-8.176	-8.176	0.000	0.000	0.000	0.000
80	B	94	ALA	0	-0.027	-0.017	36.065	0.263	0.263	0.000	0.000	0.000	0.000
81	B	95	PRO	0	-0.015	0.001	37.344	-0.098	-0.098	0.000	0.000	0.000	0.000
82	B	96	GLY	0	0.030	0.003	37.571	0.023	0.023	0.000	0.000	0.000	0.000
83	B	97	ALA	0	-0.030	-0.003	34.901	0.099	0.099	0.000	0.000	0.000	0.000
84	B	98	SER	0	0.034	0.030	32.979	-0.270	-0.270	0.000	0.000	0.000	0.000
85	B	99	PRO	0	0.076	0.020	29.266	0.179	0.179	0.000	0.000	0.000	0.000
86	B	100	LEU	0	-0.001	0.009	31.646	0.061	0.061	0.000	0.000	0.000	0.000
87	B	101	SER	0	-0.019	-0.011	34.907	0.166	0.166	0.000	0.000	0.000	0.000
88	B	102	GLN	0	0.032	-0.006	32.876	0.197	0.197	0.000	0.000	0.000	0.000
89	B	103	ALA	0	0.062	0.044	33.791	0.021	0.021	0.000	0.000	0.000	0.000
90	B	104	ALA	0	-0.046	-0.011	35.335	0.158	0.158	0.000	0.000	0.000	0.000
91	B	105	LEU	0	0.018	0.006	37.648	0.170	0.170	0.000	0.000	0.000	0.000
92	B	106	GLU	-1	-0.771	-0.846	33.076	-8.979	-8.979	0.000	0.000	0.000	0.000
93	B	107	THR	0	-0.020	-0.030	37.109	0.084	0.084	0.000	0.000	0.000	0.000
94	B	108	LEU	0	-0.028	-0.026	39.425	0.139	0.139	0.000	0.000	0.000	0.000
95	B	109	ALA	0	0.002	0.006	39.621	0.187	0.187	0.000	0.000	0.000	0.000
96	B	110	ILE	0	0.011	0.003	36.795	0.108	0.108	0.000	0.000	0.000	0.000
97	B	111	ILE	0	-0.022	-0.010	41.381	0.141	0.141	0.000	0.000	0.000	0.000
98	B	112	ALA	0	-0.006	0.001	44.721	0.122	0.122	0.000	0.000	0.000	0.000
99	B	113	TYR	0	-0.026	-0.038	43.285	0.114	0.114	0.000	0.000	0.000	0.000
100	B	114	ARG	1	0.833	0.919	41.543	7.194	7.194	0.000	0.000	0.000	0.000
101	B	115	GLN	0	-0.037	0.030	45.910	0.069	0.069	0.000	0.000	0.000	0.000
102	B	116	PRO	0	-0.037	-0.033	48.534	0.070	0.070	0.000	0.000	0.000	0.000
103	B	117	ILE	0	0.052	0.027	42.583	-0.057	-0.057	0.000	0.000	0.000	0.000
104	B	118	THR	0	-0.037	-0.037	45.025	0.013	0.013	0.000	0.000	0.000	0.000
105	B	119	ARG	1	0.868	0.914	39.553	7.512	7.512	0.000	0.000	0.000	0.000
106	B	120	ALA	0	-0.026	-0.007	40.601	-0.184	-0.184	0.000	0.000	0.000	0.000
107	B	121	GLU	-1	-0.785	-0.904	40.073	-6.937	-6.937	0.000	0.000	0.000	0.000
108	B	122	ILE	0	-0.012	-0.011	38.601	-0.145	-0.145	0.000	0.000	0.000	0.000
109	B	123	GLU	-1	-0.869	-0.930	36.220	-8.311	-8.311	0.000	0.000	0.000	0.000
110	B	124	GLU	-1	-0.925	-0.944	35.090	-8.637	-8.637	0.000	0.000	0.000	0.000
111	B	125	ILE	0	-0.059	-0.022	34.905	-0.167	-0.167	0.000	0.000	0.000	0.000
112	B	126	ARG	1	0.749	0.826	33.076	8.671	8.671	0.000	0.000	0.000	0.000
113	B	127	GLY	0	0.056	0.055	31.056	-0.271	-0.271	0.000	0.000	0.000	0.000
114	B	128	VAL	0	-0.020	-0.022	30.180	-0.290	-0.290	0.000	0.000	0.000	0.000
115	B	129	LYS	1	0.964	0.977	31.870	9.854	9.854	0.000	0.000	0.000	0.000
116	B	130	SER	0	-0.004	0.002	35.218	-0.103	-0.103	0.000	0.000	0.000	0.000
117	B	131	ASP	-1	-0.941	-0.977	37.564	-7.497	-7.497	0.000	0.000	0.000	0.000
118	B	132	LYS	1	0.930	0.960	37.839	7.877	7.877	0.000	0.000	0.000	0.000
119	B	133	PRO	0	-0.006	-0.014	37.052	0.176	0.176	0.000	0.000	0.000	0.000
120	B	134	LEU	0	0.096	0.047	39.922	0.159	0.159	0.000	0.000	0.000	0.000
121	B	135	GLN	0	0.035	0.030	42.911	0.056	0.056	0.000	0.000	0.000	0.000
122	B	136	THR	0	-0.061	-0.040	41.253	0.136	0.136	0.000	0.000	0.000	0.000
123	B	137	LEU	0	-0.024	0.000	42.063	0.096	0.096	0.000	0.000	0.000	0.000
124	B	138	MET	0	-0.018	0.006	45.463	0.131	0.131	0.000	0.000	0.000	0.000
125	B	139	ALA	0	-0.027	-0.010	47.248	0.126	0.126	0.000	0.000	0.000	0.000
126	B	140	ARG	1	0.920	0.959	45.003	6.836	6.836	0.000	0.000	0.000	0.000
127	B	141	ALA	0	0.002	0.010	48.994	0.052	0.052	0.000	0.000	0.000	0.000
128	B	142	LEU	0	-0.015	0.005	46.253	0.025	0.025	0.000	0.000	0.000	0.000
129	B	143	ILE	0	0.003	-0.005	46.206	-0.030	-0.030	0.000	0.000	0.000	0.000
130	B	144	LYS	1	0.946	0.960	49.317	5.750	5.750	0.000	0.000	0.000	0.000
131	B	145	GLU	-1	-0.836	-0.883	50.838	-5.911	-5.911	0.000	0.000	0.000	0.000
132	B	146	VAL	0	-0.034	-0.007	52.593	0.082	0.082	0.000	0.000	0.000	0.000
133	B	147	GLY	0	0.019	0.008	53.598	0.123	0.123	0.000	0.000	0.000	0.000
134	B	148	ARG	1	0.779	0.872	52.432	5.820	5.820	0.000	0.000	0.000	0.000
135	B	149	ALA	0	0.011	0.009	50.797	0.072	0.072	0.000	0.000	0.000	0.000
136	B	150	GLU	-1	-0.976	-0.975	52.939	-5.450	-5.450	0.000	0.000	0.000	0.000
137	B	151	GLY	0	0.101	0.033	53.788	0.050	0.050	0.000	0.000	0.000	0.000
138	B	152	THR	0	0.000	-0.004	48.333	0.037	0.037	0.000	0.000	0.000	0.000
139	B	153	GLY	0	0.041	0.030	49.340	-0.133	-0.133	0.000	0.000	0.000	0.000
140	B	154	ARG	1	0.844	0.927	50.668	5.596	5.596	0.000	0.000	0.000	0.000
141	B	155	PRO	0	-0.009	0.005	47.831	0.020	0.020	0.000	0.000	0.000	0.000
142	B	156	ILE	0	0.012	-0.010	47.826	0.065	0.065	0.000	0.000	0.000	0.000
143	B	157	LEU	0	0.045	0.031	48.375	-0.144	-0.144	0.000	0.000	0.000	0.000
144	B	158	TYR	0	-0.008	-0.028	46.518	0.094	0.094	0.000	0.000	0.000	0.000
145	B	159	GLY	0	0.050	0.009	48.952	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	160	THR	0	0.002	0.011	48.314	-0.045	-0.045	0.000	0.000	0.000	0.000
147	B	161	THR	0	-0.013	0.002	50.713	0.094	0.094	0.000	0.000	0.000	0.000
148	B	162	PRO	0	0.063	0.006	53.464	-0.050	-0.050	0.000	0.000	0.000	0.000
149	B	163	GLU	-1	-0.940	-0.971	54.335	-5.538	-5.538	0.000	0.000	0.000	0.000
150	B	164	PHE	0	-0.006	-0.015	46.640	-0.080	-0.080	0.000	0.000	0.000	0.000
151	B	165	LEU	0	-0.018	-0.007	51.121	-0.067	-0.067	0.000	0.000	0.000	0.000
152	B	166	ASP	-1	-0.884	-0.942	53.377	-5.442	-5.442	0.000	0.000	0.000	0.000
153	B	167	TYR	0	-0.072	-0.021	45.987	-0.020	-0.020	0.000	0.000	0.000	0.000
154	B	168	PHE	0	-0.033	-0.021	44.883	-0.122	-0.122	0.000	0.000	0.000	0.000
155	B	169	GLY	0	-0.024	-0.004	50.042	-0.024	-0.024	0.000	0.000	0.000	0.000
156	B	170	LEU	0	-0.038	-0.005	49.511	0.038	0.038	0.000	0.000	0.000	0.000
157	B	171	LYS	1	0.811	0.900	53.865	5.555	5.555	0.000	0.000	0.000	0.000
158	B	172	THR	0	-0.053	-0.051	56.228	0.050	0.050	0.000	0.000	0.000	0.000
159	B	173	LEU	0	0.029	-0.004	51.792	-0.085	-0.085	0.000	0.000	0.000	0.000
160	B	174	GLU	-1	-0.905	-0.959	52.088	-5.628	-5.628	0.000	0.000	0.000	0.000
161	B	175	GLU	-1	-0.880	-0.903	53.044	-5.562	-5.562	0.000	0.000	0.000	0.000
162	B	176	LEU	0	-0.008	0.011	47.210	-0.099	-0.099	0.000	0.000	0.000	0.000
163	B	177	PRO	0	-0.012	-0.009	45.331	0.042	0.042	0.000	0.000	0.000	0.000
164	B	178	PRO	0	0.050	0.042	45.983	-0.123	-0.123	0.000	0.000	0.000	0.000
165	B	179	LEU	0	-0.002	-0.005	41.344	-0.103	-0.103	0.000	0.000	0.000	0.000
166	B	180	PRO	0	-0.043	-0.025	42.839	0.022	0.022	0.000	0.000	0.000	0.000
167	B	181	GLU	-1	-0.940	-0.969	38.057	-7.721	-7.721	0.000	0.000	0.000	0.000
168	B	182	TRP	0	0.004	0.018	38.116	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:LYS)