FMO DATABASE

FMODB ID: 6612Z

Calculation Name: 3W6J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W6J

Chain ID: C

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439274.196961
FMO2-HF: Nuclear repulsion	1376759.93554
FMO2-HF: Total energy	-62514.261421
FMO2-MP2: Total energy	-62700.237766

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(C:14:LEU)

Summations of interaction energy for fragment #1(C:14:LEU)

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.
-16.928	-8.237	3.058	-3.836	-7.913	-0.021

Interaction energy analysis for fragmet #1(C:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.020

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	C	16	PRO	0	0.011	0.014	3.236	-4.027	-1.217	0.064	-1.257	-1.618	0.003
4	C	17	ALA	0	0.061	0.032	3.177	-1.328	-0.622	0.065	-0.156	-0.616	0.000
5	C	18	LYS	1	0.843	0.878	3.980	2.402	2.959	0.000	-0.093	-0.464	0.000
6	C	19	ALA	0	-0.008	0.004	5.363	0.137	0.226	-0.001	-0.003	-0.085	0.000
7	C	20	ILE	0	0.006	0.006	8.087	-0.002	-0.002	0.000	0.000	0.000	0.000
8	C	21	VAL	0	0.027	0.015	7.245	0.002	0.002	0.000	0.000	0.000	0.000
9	C	22	GLU	-1	-0.877	-0.926	9.393	-0.396	-0.396	0.000	0.000	0.000	0.000
10	C	23	ALA	0	-0.031	-0.020	11.305	0.053	0.053	0.000	0.000	0.000	0.000
11	C	24	LEU	0	-0.010	-0.012	11.436	0.018	0.018	0.000	0.000	0.000	0.000
12	C	25	LEU	0	0.009	-0.008	12.037	0.004	0.004	0.000	0.000	0.000	0.000
13	C	26	PHE	0	-0.074	-0.028	15.014	0.031	0.031	0.000	0.000	0.000	0.000
14	C	27	ALA	0	-0.050	-0.034	17.139	0.022	0.022	0.000	0.000	0.000	0.000
15	C	28	ALA	0	-0.015	0.013	17.892	0.016	0.016	0.000	0.000	0.000	0.000
16	C	29	GLY	0	-0.010	0.000	19.374	0.010	0.010	0.000	0.000	0.000	0.000
17	C	30	ASP	-1	-0.976	-1.001	20.532	-0.180	-0.180	0.000	0.000	0.000	0.000
18	C	31	GLU	-1	-0.947	-0.955	22.502	-0.136	-0.136	0.000	0.000	0.000	0.000
19	C	32	GLY	0	-0.009	0.003	18.446	-0.019	-0.019	0.000	0.000	0.000	0.000
20	C	33	LEU	0	-0.046	-0.027	14.531	0.026	0.026	0.000	0.000	0.000	0.000
21	C	34	SER	0	0.050	0.025	16.256	-0.053	-0.053	0.000	0.000	0.000	0.000
22	C	35	LEU	0	0.023	-0.005	10.228	-0.021	-0.021	0.000	0.000	0.000	0.000
23	C	36	SER	0	0.025	0.022	12.606	-0.015	-0.015	0.000	0.000	0.000	0.000
24	C	37	GLN	0	0.030	0.020	14.415	0.009	0.009	0.000	0.000	0.000	0.000
25	C	38	ILE	0	-0.002	0.001	9.434	0.023	0.023	0.000	0.000	0.000	0.000
26	C	39	ALA	0	-0.015	-0.015	9.885	0.014	0.014	0.000	0.000	0.000	0.000
27	C	40	ALA	0	-0.029	-0.016	10.957	0.083	0.083	0.000	0.000	0.000	0.000
28	C	41	VAL	0	-0.046	-0.013	12.448	0.063	0.063	0.000	0.000	0.000	0.000
29	C	42	LEU	0	-0.071	-0.039	6.293	0.061	0.061	0.000	0.000	0.000	0.000
30	C	43	GLU	-1	-0.964	-0.963	9.233	0.353	0.353	0.000	0.000	0.000	0.000
31	C	44	VAL	0	-0.065	-0.019	6.307	0.048	0.048	0.000	0.000	0.000	0.000
32	C	45	SER	0	-0.038	-0.065	9.025	-0.076	-0.076	0.000	0.000	0.000	0.000
33	C	46	GLU	-1	-0.838	-0.958	8.835	-0.511	-0.511	0.000	0.000	0.000	0.000
34	C	47	LEU	0	-0.025	-0.011	9.226	-0.128	-0.128	0.000	0.000	0.000	0.000
35	C	48	GLU	-1	-0.820	-0.874	5.163	-0.546	-0.546	0.000	0.000	0.000	0.000
36	C	49	ALA	0	0.022	0.009	4.602	-0.844	-0.746	-0.001	-0.005	-0.091	0.000
37	C	50	LYS	1	0.862	0.917	6.467	0.648	0.648	0.000	0.000	0.000	0.000
38	C	51	ALA	0	0.035	0.026	3.709	-0.296	-0.074	0.005	-0.047	-0.179	0.000
39	C	52	VAL	0	-0.022	-0.005	2.403	-2.661	-1.382	1.750	-0.648	-2.381	-0.003
40	C	53	ILE	0	0.005	0.004	3.613	0.176	0.226	0.007	0.072	-0.129	0.000
41	C	54	GLU	-1	-0.861	-0.918	6.392	-1.124	-1.124	0.000	0.000	0.000	0.000
42	C	55	GLU	-1	-0.879	-0.921	2.671	-9.949	-7.094	1.170	-1.698	-2.327	-0.021
43	C	56	LEU	0	0.014	0.008	5.175	0.470	0.495	-0.001	-0.001	-0.023	0.000
44	C	57	GLN	0	-0.005	-0.013	7.513	0.315	0.315	0.000	0.000	0.000	0.000
45	C	58	GLN	0	-0.006	0.011	7.949	0.332	0.332	0.000	0.000	0.000	0.000
46	C	59	ASP	-1	-0.847	-0.902	7.877	-1.256	-1.256	0.000	0.000	0.000	0.000
47	C	60	CYS	0	-0.111	-0.056	10.172	0.244	0.244	0.000	0.000	0.000	0.000
48	C	61	ARG	1	0.882	0.918	11.705	0.953	0.953	0.000	0.000	0.000	0.000
49	C	62	ARG	1	0.864	0.937	13.073	0.455	0.455	0.000	0.000	0.000	0.000
50	C	63	GLU	-1	-0.945	-0.981	16.044	-0.212	-0.212	0.000	0.000	0.000	0.000
51	C	64	GLU	-1	-0.901	-0.933	16.850	-0.197	-0.197	0.000	0.000	0.000	0.000
52	C	65	ARG	1	0.835	0.922	12.293	0.484	0.484	0.000	0.000	0.000	0.000
53	C	66	GLY	0	0.034	0.008	17.846	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	67	ILE	0	-0.021	-0.015	15.775	0.021	0.021	0.000	0.000	0.000	0.000
55	C	68	GLN	0	-0.030	-0.023	15.278	-0.071	-0.071	0.000	0.000	0.000	0.000
56	C	69	LEU	0	0.015	0.018	10.478	0.022	0.022	0.000	0.000	0.000	0.000
57	C	70	VAL	0	-0.026	-0.014	14.502	-0.049	-0.049	0.000	0.000	0.000	0.000
58	C	71	GLU	-1	-0.896	-0.970	14.979	-0.608	-0.608	0.000	0.000	0.000	0.000
59	C	72	LEU	0	0.000	0.010	16.993	0.019	0.019	0.000	0.000	0.000	0.000
60	C	73	GLY	0	0.063	0.034	20.647	0.009	0.009	0.000	0.000	0.000	0.000
61	C	74	GLY	0	-0.049	-0.024	19.661	0.021	0.021	0.000	0.000	0.000	0.000
62	C	75	VAL	0	-0.039	-0.010	17.605	-0.014	-0.014	0.000	0.000	0.000	0.000
63	C	76	PHE	0	-0.036	-0.033	12.995	-0.058	-0.058	0.000	0.000	0.000	0.000
64	C	77	LEU	0	0.084	0.037	15.676	0.032	0.032	0.000	0.000	0.000	0.000
65	C	78	LEU	0	-0.026	-0.013	13.499	-0.051	-0.051	0.000	0.000	0.000	0.000
66	C	79	ALA	0	0.058	0.040	17.227	0.049	0.049	0.000	0.000	0.000	0.000
67	C	80	THR	0	0.027	0.001	19.447	-0.022	-0.022	0.000	0.000	0.000	0.000
68	C	81	LYS	1	0.838	0.940	17.129	0.383	0.383	0.000	0.000	0.000	0.000
69	C	82	LYS	1	0.916	0.933	22.034	0.277	0.277	0.000	0.000	0.000	0.000
70	C	83	GLU	-1	-0.842	-0.915	23.481	-0.241	-0.241	0.000	0.000	0.000	0.000
71	C	84	HIS	0	0.018	0.011	22.343	0.033	0.033	0.000	0.000	0.000	0.000
72	C	85	ALA	0	0.010	0.006	27.038	0.016	0.016	0.000	0.000	0.000	0.000
73	C	86	PRO	0	-0.044	-0.031	29.300	0.012	0.012	0.000	0.000	0.000	0.000
74	C	87	TYR	0	-0.007	-0.013	29.604	0.016	0.016	0.000	0.000	0.000	0.000
75	C	88	LEU	0	0.030	0.018	26.058	0.010	0.010	0.000	0.000	0.000	0.000
76	C	89	LYS	1	0.977	0.978	30.610	0.132	0.132	0.000	0.000	0.000	0.000
77	C	90	LYS	1	0.906	0.961	33.879	0.085	0.085	0.000	0.000	0.000	0.000
78	C	91	LEU	0	-0.007	0.002	31.165	0.007	0.007	0.000	0.000	0.000	0.000
79	C	92	VAL	0	-0.055	-0.009	33.213	0.002	0.002	0.000	0.000	0.000	0.000
80	C	93	GLU	-1	-0.931	-0.944	35.553	-0.046	-0.046	0.000	0.000	0.000	0.000
81	C	94	ALA	0	-0.013	-0.025	36.744	0.000	0.000	0.000	0.000	0.000	0.000
82	C	95	PRO	0	-0.031	-0.017	35.671	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	96	GLY	0	0.043	0.034	34.695	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	97	ALA	0	-0.016	-0.015	34.796	0.005	0.005	0.000	0.000	0.000	0.000
85	C	98	SER	0	0.007	0.007	36.528	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	99	PRO	0	0.053	0.032	37.105	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	100	LEU	0	0.005	0.004	36.043	0.007	0.007	0.000	0.000	0.000	0.000
88	C	101	SER	0	0.013	0.005	39.449	0.000	0.000	0.000	0.000	0.000	0.000
89	C	102	GLN	0	0.096	0.035	41.889	-0.004	-0.004	0.000	0.000	0.000	0.000
90	C	103	ALA	0	0.018	0.013	43.359	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	104	ALA	0	-0.004	-0.002	40.622	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	105	LEU	0	0.044	0.027	36.602	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	106	GLU	-1	-0.818	-0.910	39.338	-0.091	-0.091	0.000	0.000	0.000	0.000
94	C	107	THR	0	-0.055	-0.052	41.589	0.000	0.000	0.000	0.000	0.000	0.000
95	C	108	LEU	0	-0.004	0.003	34.481	0.000	0.000	0.000	0.000	0.000	0.000
96	C	109	ALA	0	0.017	0.016	36.735	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	110	ILE	0	-0.011	-0.002	37.645	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	111	ILE	0	-0.027	-0.021	36.658	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	112	ALA	0	-0.006	-0.001	33.459	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	113	TYR	0	-0.041	-0.040	33.647	-0.003	-0.003	0.000	0.000	0.000	0.000
101	C	114	ARG	1	0.880	0.934	36.232	0.108	0.108	0.000	0.000	0.000	0.000
102	C	115	GLN	0	-0.033	0.039	32.666	0.008	0.008	0.000	0.000	0.000	0.000
103	C	116	PRO	0	-0.017	-0.019	37.185	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	117	ILE	0	0.020	0.013	39.007	0.003	0.003	0.000	0.000	0.000	0.000
105	C	118	THR	0	-0.019	-0.043	42.181	0.002	0.002	0.000	0.000	0.000	0.000
106	C	119	ARG	1	0.844	0.895	45.290	0.062	0.062	0.000	0.000	0.000	0.000
107	C	120	ALA	0	-0.004	0.000	47.115	0.000	0.000	0.000	0.000	0.000	0.000
108	C	121	GLU	-1	-0.756	-0.851	45.768	-0.084	-0.084	0.000	0.000	0.000	0.000
109	C	122	ILE	0	0.002	0.001	42.648	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	123	GLU	-1	-0.853	-0.935	46.216	-0.064	-0.064	0.000	0.000	0.000	0.000
111	C	124	GLU	-1	-0.949	-0.952	49.662	-0.065	-0.065	0.000	0.000	0.000	0.000
112	C	125	ILE	0	-0.047	-0.021	44.397	0.000	0.000	0.000	0.000	0.000	0.000
113	C	126	ARG	1	0.796	0.889	44.951	0.082	0.082	0.000	0.000	0.000	0.000
114	C	127	GLY	0	0.052	0.045	48.872	0.001	0.001	0.000	0.000	0.000	0.000
115	C	128	VAL	0	-0.055	-0.035	50.282	0.003	0.003	0.000	0.000	0.000	0.000
116	C	129	LYS	1	0.840	0.901	50.974	0.057	0.057	0.000	0.000	0.000	0.000
117	C	130	SER	0	-0.001	-0.011	46.509	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	131	ASP	-1	-0.821	-0.899	46.774	-0.065	-0.065	0.000	0.000	0.000	0.000
119	C	132	LYS	1	0.982	0.985	46.965	0.056	0.056	0.000	0.000	0.000	0.000
120	C	133	PRO	0	0.019	0.028	43.627	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	134	LEU	0	0.073	0.039	42.053	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	135	GLN	0	-0.016	-0.002	42.100	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	136	THR	0	-0.053	-0.039	40.687	0.000	0.000	0.000	0.000	0.000	0.000
124	C	137	LEU	0	-0.011	-0.006	37.351	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	138	MET	0	-0.026	-0.004	37.479	-0.006	-0.006	0.000	0.000	0.000	0.000
126	C	139	ALA	0	-0.032	-0.006	37.971	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	140	ARG	1	0.844	0.922	35.526	0.106	0.106	0.000	0.000	0.000	0.000
128	C	141	ALA	0	0.059	0.042	33.116	-0.007	-0.007	0.000	0.000	0.000	0.000
129	C	142	LEU	0	0.031	0.055	32.019	-0.008	-0.008	0.000	0.000	0.000	0.000
130	C	143	ILE	0	-0.026	-0.027	33.704	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	144	LYS	1	0.956	0.976	31.627	0.138	0.138	0.000	0.000	0.000	0.000
132	C	145	GLU	-1	-0.845	-0.930	36.946	-0.075	-0.075	0.000	0.000	0.000	0.000
133	C	146	VAL	0	-0.060	-0.034	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	147	GLY	0	0.046	0.028	38.055	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	148	ARG	1	0.832	0.910	41.237	0.069	0.069	0.000	0.000	0.000	0.000
136	C	149	ALA	0	0.064	0.040	44.676	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	150	GLU	-1	-0.840	-0.901	46.279	-0.062	-0.062	0.000	0.000	0.000	0.000
138	C	151	GLY	0	0.048	0.013	48.755	0.000	0.000	0.000	0.000	0.000	0.000
139	C	152	THR	0	-0.020	-0.018	51.981	0.000	0.000	0.000	0.000	0.000	0.000
140	C	153	GLY	0	0.000	-0.002	53.730	0.001	0.001	0.000	0.000	0.000	0.000
141	C	154	ARG	1	0.749	0.864	47.087	0.062	0.062	0.000	0.000	0.000	0.000
142	C	155	PRO	0	0.007	0.017	48.276	0.000	0.000	0.000	0.000	0.000	0.000
143	C	156	ILE	0	0.004	-0.011	43.153	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	157	LEU	0	-0.004	0.007	40.956	0.000	0.000	0.000	0.000	0.000	0.000
145	C	158	TYR	0	-0.040	-0.028	39.562	0.001	0.001	0.000	0.000	0.000	0.000
146	C	159	GLY	0	0.057	0.008	35.647	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	160	THR	0	0.005	0.013	31.519	0.003	0.003	0.000	0.000	0.000	0.000
148	C	161	THR	0	-0.097	-0.076	30.631	-0.004	-0.004	0.000	0.000	0.000	0.000
149	C	162	PRO	0	0.056	0.012	25.102	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	163	GLU	-1	-0.849	-0.918	26.489	-0.170	-0.170	0.000	0.000	0.000	0.000
151	C	164	PHE	0	-0.047	-0.036	28.506	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	165	LEU	0	-0.042	-0.019	24.396	0.000	0.000	0.000	0.000	0.000	0.000
153	C	166	ASP	-1	-0.869	-0.929	23.451	-0.252	-0.252	0.000	0.000	0.000	0.000
154	C	167	TYR	0	-0.002	-0.009	25.438	0.006	0.006	0.000	0.000	0.000	0.000
155	C	168	PHE	0	-0.117	-0.067	28.003	0.015	0.015	0.000	0.000	0.000	0.000
156	C	169	GLY	0	-0.022	0.000	24.368	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	170	LEU	0	-0.062	-0.021	23.845	-0.016	-0.016	0.000	0.000	0.000	0.000
158	C	171	LYS	1	0.889	0.932	16.610	0.459	0.459	0.000	0.000	0.000	0.000
159	C	172	THR	0	-0.032	-0.053	21.354	0.011	0.011	0.000	0.000	0.000	0.000
160	C	173	LEU	0	0.026	0.004	23.850	0.005	0.005	0.000	0.000	0.000	0.000
161	C	174	GLU	-1	-0.918	-0.940	24.216	-0.267	-0.267	0.000	0.000	0.000	0.000
162	C	175	GLU	-1	-0.862	-0.913	21.158	-0.362	-0.362	0.000	0.000	0.000	0.000
163	C	176	LEU	0	-0.053	-0.009	25.947	0.006	0.006	0.000	0.000	0.000	0.000
164	C	177	PRO	0	0.004	0.005	29.560	0.000	0.000	0.000	0.000	0.000	0.000
165	C	178	PRO	0	0.033	0.025	31.425	0.008	0.008	0.000	0.000	0.000	0.000
166	C	179	LEU	0	-0.016	-0.002	34.057	0.005	0.005	0.000	0.000	0.000	0.000
167	C	180	PRO	0	-0.016	-0.001	37.605	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:14:LEU)