FMO DATABASE

FMODB ID: ZY48N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1443004.654668
FMO2-HF: Nuclear repulsion	1380490.118752
FMO2-HF: Total energy	-62514.535915
FMO2-MP2: Total energy	-62700.50804

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.
-17.808	-9.284	5.631	-4.258	-9.897	-0.034

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 : 0.056 / q_NPA : 0.024

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	0.017	0.012	3.323	-3.180	-1.120	0.027	-0.825	-1.262	0.001
4	C	17	ALA	0	0.071	0.044	2.705	-1.217	-0.328	0.307	-0.255	-0.942	0.000
5	C	18	LYS	1	0.847	0.888	3.536	2.037	2.893	0.006	-0.191	-0.672	0.000
6	C	19	ALA	0	0.000	0.001	4.983	0.253	0.362	-0.001	-0.006	-0.101	0.000
7	C	20	ILE	0	-0.003	0.005	7.676	0.067	0.067	0.000	0.000	0.000	0.000
8	C	21	VAL	0	0.028	0.013	6.784	0.043	0.043	0.000	0.000	0.000	0.000
9	C	22	GLU	-1	-0.836	-0.909	8.986	-0.356	-0.356	0.000	0.000	0.000	0.000
10	C	23	ALA	0	-0.024	-0.017	10.981	0.076	0.076	0.000	0.000	0.000	0.000
11	C	24	LEU	0	-0.009	-0.007	10.961	0.039	0.039	0.000	0.000	0.000	0.000
12	C	25	LEU	0	-0.002	-0.013	11.826	0.019	0.019	0.000	0.000	0.000	0.000
13	C	26	PHE	0	-0.059	-0.018	14.616	0.038	0.038	0.000	0.000	0.000	0.000
14	C	27	ALA	0	-0.054	-0.033	16.608	0.027	0.027	0.000	0.000	0.000	0.000
15	C	28	ALA	0	-0.012	0.003	17.354	0.020	0.020	0.000	0.000	0.000	0.000
16	C	29	GLY	0	-0.017	-0.002	19.070	0.005	0.005	0.000	0.000	0.000	0.000
17	C	30	ASP	-1	-0.960	-0.991	20.005	-0.209	-0.209	0.000	0.000	0.000	0.000
18	C	31	GLU	-1	-0.956	-0.961	22.242	-0.167	-0.167	0.000	0.000	0.000	0.000
19	C	32	GLY	0	-0.023	-0.004	18.079	-0.020	-0.020	0.000	0.000	0.000	0.000
20	C	33	LEU	0	-0.042	-0.033	14.144	0.022	0.022	0.000	0.000	0.000	0.000
21	C	34	SER	0	0.059	0.022	15.649	-0.064	-0.064	0.000	0.000	0.000	0.000
22	C	35	LEU	0	0.004	-0.004	9.847	-0.026	-0.026	0.000	0.000	0.000	0.000
23	C	36	SER	0	0.002	0.009	12.455	-0.021	-0.021	0.000	0.000	0.000	0.000
24	C	37	GLN	0	0.018	0.014	14.261	0.007	0.007	0.000	0.000	0.000	0.000
25	C	38	ILE	0	0.011	0.009	9.140	0.019	0.019	0.000	0.000	0.000	0.000
26	C	39	ALA	0	-0.013	-0.015	9.385	-0.021	-0.021	0.000	0.000	0.000	0.000
27	C	40	ALA	0	-0.014	-0.002	10.466	0.064	0.064	0.000	0.000	0.000	0.000
28	C	41	VAL	0	-0.040	-0.020	12.538	0.063	0.063	0.000	0.000	0.000	0.000
29	C	42	LEU	0	-0.071	-0.035	5.866	0.033	0.033	0.000	0.000	0.000	0.000
30	C	43	GLU	-1	-0.976	-0.972	8.794	0.158	0.158	0.000	0.000	0.000	0.000
31	C	44	VAL	0	-0.056	-0.010	5.785	0.031	0.031	0.000	0.000	0.000	0.000
32	C	45	SER	0	-0.043	-0.070	8.899	-0.035	-0.035	0.000	0.000	0.000	0.000
33	C	46	GLU	-1	-0.841	-0.964	8.698	-0.619	-0.619	0.000	0.000	0.000	0.000
34	C	47	LEU	0	-0.021	-0.001	8.856	-0.109	-0.109	0.000	0.000	0.000	0.000
35	C	48	GLU	-1	-0.819	-0.876	4.851	-0.787	-0.787	0.000	0.000	0.000	0.000
36	C	49	ALA	0	0.033	0.016	4.511	-0.924	-0.811	-0.001	-0.009	-0.102	0.000
37	C	50	LYS	1	0.805	0.904	6.236	0.721	0.721	0.000	0.000	0.000	0.000
38	C	51	ALA	0	0.038	0.021	3.802	-0.254	-0.059	0.004	-0.044	-0.154	0.000
39	C	52	VAL	0	-0.039	-0.017	2.354	-2.689	-1.661	3.176	-1.067	-3.137	-0.004
40	C	53	ILE	0	0.002	0.003	3.227	0.555	0.160	0.038	0.545	-0.189	0.000
41	C	54	GLU	-1	-0.869	-0.927	6.305	-1.075	-1.075	0.000	0.000	0.000	0.000
42	C	55	GLU	-1	-0.876	-0.938	2.669	-11.435	-7.803	2.076	-2.402	-3.306	-0.031
43	C	56	LEU	0	0.014	0.011	4.845	0.485	0.522	-0.001	-0.004	-0.032	0.000
44	C	57	GLN	0	0.003	0.002	7.162	0.369	0.369	0.000	0.000	0.000	0.000
45	C	58	GLN	0	-0.024	-0.002	7.872	0.332	0.332	0.000	0.000	0.000	0.000
46	C	59	ASP	-1	-0.868	-0.915	7.528	-1.135	-1.135	0.000	0.000	0.000	0.000
47	C	60	CYS	0	-0.062	-0.037	10.340	0.238	0.238	0.000	0.000	0.000	0.000
48	C	61	ARG	1	0.872	0.919	11.323	0.961	0.961	0.000	0.000	0.000	0.000
49	C	62	ARG	1	0.833	0.919	12.792	0.312	0.312	0.000	0.000	0.000	0.000
50	C	63	GLU	-1	-0.959	-0.988	15.952	-0.173	-0.173	0.000	0.000	0.000	0.000
51	C	64	GLU	-1	-0.873	-0.924	16.063	-0.126	-0.126	0.000	0.000	0.000	0.000
52	C	65	ARG	1	0.818	0.918	12.317	0.427	0.427	0.000	0.000	0.000	0.000
53	C	66	GLY	0	0.026	0.005	17.521	-0.014	-0.014	0.000	0.000	0.000	0.000
54	C	67	ILE	0	-0.026	-0.021	15.345	0.019	0.019	0.000	0.000	0.000	0.000
55	C	68	GLN	0	-0.034	-0.029	15.011	-0.055	-0.055	0.000	0.000	0.000	0.000
56	C	69	LEU	0	0.024	0.029	9.962	0.025	0.025	0.000	0.000	0.000	0.000
57	C	70	VAL	0	-0.021	-0.005	13.911	-0.058	-0.058	0.000	0.000	0.000	0.000
58	C	71	GLU	-1	-0.804	-0.933	13.914	-0.730	-0.730	0.000	0.000	0.000	0.000
59	C	72	LEU	0	-0.008	0.004	16.422	0.018	0.018	0.000	0.000	0.000	0.000
60	C	73	GLY	0	0.051	0.016	20.082	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	74	GLY	0	-0.040	-0.012	19.250	0.022	0.022	0.000	0.000	0.000	0.000
62	C	75	VAL	0	-0.053	-0.025	17.113	-0.017	-0.017	0.000	0.000	0.000	0.000
63	C	76	PHE	0	-0.032	-0.024	12.310	-0.056	-0.056	0.000	0.000	0.000	0.000
64	C	77	LEU	0	0.096	0.048	15.356	0.031	0.031	0.000	0.000	0.000	0.000
65	C	78	LEU	0	-0.040	-0.017	12.979	-0.054	-0.054	0.000	0.000	0.000	0.000
66	C	79	ALA	0	0.052	0.033	16.727	0.050	0.050	0.000	0.000	0.000	0.000
67	C	80	THR	0	0.032	0.001	18.923	-0.016	-0.016	0.000	0.000	0.000	0.000
68	C	81	LYS	1	0.815	0.928	16.945	0.350	0.350	0.000	0.000	0.000	0.000
69	C	82	LYS	1	0.889	0.922	21.765	0.267	0.267	0.000	0.000	0.000	0.000
70	C	83	GLU	-1	-0.810	-0.900	23.410	-0.221	-0.221	0.000	0.000	0.000	0.000
71	C	84	HIS	0	0.041	0.023	22.367	0.032	0.032	0.000	0.000	0.000	0.000
72	C	85	ALA	0	0.021	0.020	26.833	0.015	0.015	0.000	0.000	0.000	0.000
73	C	86	PRO	0	-0.050	-0.035	28.978	0.011	0.011	0.000	0.000	0.000	0.000
74	C	87	TYR	0	0.011	-0.012	29.510	0.016	0.016	0.000	0.000	0.000	0.000
75	C	88	LEU	0	0.046	0.023	25.593	0.009	0.009	0.000	0.000	0.000	0.000
76	C	89	LYS	1	0.982	0.976	30.150	0.128	0.128	0.000	0.000	0.000	0.000
77	C	90	LYS	1	0.829	0.934	33.440	0.082	0.082	0.000	0.000	0.000	0.000
78	C	91	LEU	0	0.001	0.007	30.786	0.008	0.008	0.000	0.000	0.000	0.000
79	C	92	VAL	0	-0.048	-0.007	32.798	0.000	0.000	0.000	0.000	0.000	0.000
80	C	93	GLU	-1	-0.924	-0.951	35.251	-0.050	-0.050	0.000	0.000	0.000	0.000
81	C	94	ALA	0	-0.009	-0.015	36.586	0.002	0.002	0.000	0.000	0.000	0.000
82	C	95	PRO	0	-0.046	-0.026	35.538	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	96	GLY	0	0.041	0.033	34.161	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	97	ALA	0	-0.008	-0.007	34.280	0.006	0.006	0.000	0.000	0.000	0.000
85	C	98	SER	0	0.021	0.010	35.689	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	99	PRO	0	0.044	0.029	36.675	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	100	LEU	0	0.010	0.009	35.880	0.007	0.007	0.000	0.000	0.000	0.000
88	C	101	SER	0	0.010	0.006	39.255	0.001	0.001	0.000	0.000	0.000	0.000
89	C	102	GLN	0	0.072	0.027	41.917	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	103	ALA	0	0.033	0.020	42.902	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	104	ALA	0	-0.009	-0.002	40.474	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	105	LEU	0	0.039	0.017	36.414	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	106	GLU	-1	-0.805	-0.897	38.935	-0.094	-0.094	0.000	0.000	0.000	0.000
94	C	107	THR	0	-0.025	-0.029	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	108	LEU	0	-0.002	0.007	33.986	0.000	0.000	0.000	0.000	0.000	0.000
96	C	109	ALA	0	0.018	0.016	36.240	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	110	ILE	0	-0.019	-0.012	37.286	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	111	ILE	0	-0.023	-0.015	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	112	ALA	0	0.000	-0.002	33.008	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	113	TYR	0	-0.038	-0.036	33.470	-0.004	-0.004	0.000	0.000	0.000	0.000
101	C	114	ARG	1	0.881	0.938	36.043	0.115	0.115	0.000	0.000	0.000	0.000
102	C	115	GLN	0	0.011	0.066	31.959	0.007	0.007	0.000	0.000	0.000	0.000
103	C	116	PRO	0	-0.044	-0.013	36.399	-0.005	-0.005	0.000	0.000	0.000	0.000
104	C	117	ILE	0	0.037	0.016	38.544	0.004	0.004	0.000	0.000	0.000	0.000
105	C	118	THR	0	-0.041	-0.058	41.684	0.001	0.001	0.000	0.000	0.000	0.000
106	C	119	ARG	1	0.837	0.891	44.797	0.070	0.070	0.000	0.000	0.000	0.000
107	C	120	ALA	0	0.000	0.002	46.443	0.000	0.000	0.000	0.000	0.000	0.000
108	C	121	GLU	-1	-0.764	-0.849	45.381	-0.091	-0.091	0.000	0.000	0.000	0.000
109	C	122	ILE	0	-0.003	0.001	42.113	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	123	GLU	-1	-0.815	-0.888	45.783	-0.070	-0.070	0.000	0.000	0.000	0.000
111	C	124	GLU	-1	-0.935	-0.954	49.370	-0.068	-0.068	0.000	0.000	0.000	0.000
112	C	125	ILE	0	-0.053	-0.030	44.199	0.000	0.000	0.000	0.000	0.000	0.000
113	C	126	ARG	1	0.776	0.865	44.659	0.085	0.085	0.000	0.000	0.000	0.000
114	C	127	GLY	0	0.030	0.035	48.555	0.002	0.002	0.000	0.000	0.000	0.000
115	C	128	VAL	0	-0.052	-0.028	50.233	0.004	0.004	0.000	0.000	0.000	0.000
116	C	129	LYS	1	0.805	0.864	50.480	0.064	0.064	0.000	0.000	0.000	0.000
117	C	130	SER	0	0.016	-0.004	46.075	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	131	ASP	-1	-0.802	-0.888	46.198	-0.072	-0.072	0.000	0.000	0.000	0.000
119	C	132	LYS	1	0.990	0.999	46.273	0.061	0.061	0.000	0.000	0.000	0.000
120	C	133	PRO	0	0.010	0.034	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	134	LEU	0	0.067	0.034	41.562	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	135	GLN	0	-0.023	-0.014	41.486	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	136	THR	0	-0.046	-0.039	40.463	0.000	0.000	0.000	0.000	0.000	0.000
124	C	137	LEU	0	-0.010	-0.005	36.888	-0.003	-0.003	0.000	0.000	0.000	0.000
125	C	138	MET	0	-0.033	-0.006	36.951	-0.007	-0.007	0.000	0.000	0.000	0.000
126	C	139	ALA	0	-0.043	-0.019	37.711	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	140	ARG	1	0.838	0.921	35.151	0.114	0.114	0.000	0.000	0.000	0.000
128	C	141	ALA	0	0.057	0.042	32.745	-0.007	-0.007	0.000	0.000	0.000	0.000
129	C	142	LEU	0	0.020	0.038	31.679	-0.007	-0.007	0.000	0.000	0.000	0.000
130	C	143	ILE	0	-0.056	-0.033	33.326	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	144	LYS	1	0.950	0.977	31.433	0.156	0.156	0.000	0.000	0.000	0.000
132	C	145	GLU	-1	-0.820	-0.897	36.585	-0.086	-0.086	0.000	0.000	0.000	0.000
133	C	146	VAL	0	-0.059	-0.037	34.936	-0.006	-0.006	0.000	0.000	0.000	0.000
134	C	147	GLY	0	0.043	0.021	37.521	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	148	ARG	1	0.807	0.884	40.803	0.083	0.083	0.000	0.000	0.000	0.000
136	C	149	ALA	0	0.060	0.038	44.537	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	150	GLU	-1	-0.828	-0.897	45.762	-0.073	-0.073	0.000	0.000	0.000	0.000
138	C	151	GLY	0	0.022	0.008	48.287	0.001	0.001	0.000	0.000	0.000	0.000
139	C	152	THR	0	-0.020	-0.024	51.540	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	153	GLY	0	0.012	0.011	53.467	0.002	0.002	0.000	0.000	0.000	0.000
141	C	154	ARG	1	0.748	0.864	46.691	0.072	0.072	0.000	0.000	0.000	0.000
142	C	155	PRO	0	0.024	0.024	48.057	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	156	ILE	0	0.008	-0.006	42.838	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	157	LEU	0	-0.015	0.002	40.699	0.000	0.000	0.000	0.000	0.000	0.000
145	C	158	TYR	0	-0.009	-0.024	39.153	0.001	0.001	0.000	0.000	0.000	0.000
146	C	159	GLY	0	0.026	-0.010	35.304	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	160	THR	0	-0.032	-0.024	31.386	0.000	0.000	0.000	0.000	0.000	0.000
148	C	161	THR	0	-0.040	-0.055	29.769	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	162	PRO	0	0.066	0.017	24.512	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	163	GLU	-1	-0.865	-0.914	25.928	-0.184	-0.184	0.000	0.000	0.000	0.000
151	C	164	PHE	0	-0.049	-0.039	28.271	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	165	LEU	0	-0.033	-0.009	24.147	0.000	0.000	0.000	0.000	0.000	0.000
153	C	166	ASP	-1	-0.857	-0.924	22.697	-0.281	-0.281	0.000	0.000	0.000	0.000
154	C	167	TYR	0	-0.006	-0.007	24.960	0.007	0.007	0.000	0.000	0.000	0.000
155	C	168	PHE	0	-0.104	-0.064	27.673	0.018	0.018	0.000	0.000	0.000	0.000
156	C	169	GLY	0	-0.030	-0.006	24.108	0.000	0.000	0.000	0.000	0.000	0.000
157	C	170	LEU	0	-0.055	-0.015	23.402	-0.017	-0.017	0.000	0.000	0.000	0.000
158	C	171	LYS	1	0.875	0.925	16.271	0.478	0.478	0.000	0.000	0.000	0.000
159	C	172	THR	0	-0.048	-0.060	20.926	0.007	0.007	0.000	0.000	0.000	0.000
160	C	173	LEU	0	0.011	-0.003	23.537	0.007	0.007	0.000	0.000	0.000	0.000
161	C	174	GLU	-1	-0.872	-0.918	23.854	-0.272	-0.272	0.000	0.000	0.000	0.000
162	C	175	GLU	-1	-0.854	-0.907	20.776	-0.380	-0.380	0.000	0.000	0.000	0.000
163	C	176	LEU	0	-0.035	-0.007	25.672	0.008	0.008	0.000	0.000	0.000	0.000
164	C	177	PRO	0	-0.005	-0.001	29.330	0.002	0.002	0.000	0.000	0.000	0.000
165	C	178	PRO	0	0.019	0.012	31.090	0.009	0.009	0.000	0.000	0.000	0.000
166	C	179	LEU	0	0.003	0.015	33.931	0.005	0.005	0.000	0.000	0.000	0.000
167	C	180	PRO	0	-0.038	-0.011	37.285	0.005	0.005	0.000	0.000	0.000	0.000

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