FMO DATABASE

FMODB ID: 5J3VZ

Calculation Name: 1W8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W8I

Chain ID: A

ChEMBL ID:

UniProt ID: O28590

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1548610.505042
FMO2-HF: Nuclear repulsion	1487416.1008
FMO2-HF: Total energy	-61194.404242
FMO2-MP2: Total energy	-61376.89663

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:1:MET)

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

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.
-2.435	0.855	0.072	-1.516	-1.848	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.025

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	3	ALA	0	-0.014	0.003	3.873	-1.391	0.501	-0.020	-1.034	-0.838	0.000
4	A	4	LEU	0	0.009	0.013	6.462	0.009	0.009	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.039	-0.026	10.157	0.118	0.118	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.708	-0.843	12.540	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.025	-0.029	15.845	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.032	-0.017	19.287	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.023	0.004	14.357	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.092	0.052	14.980	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.017	-0.011	19.593	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.022	0.008	21.546	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.005	-0.006	19.762	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.053	0.020	21.828	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.020	0.009	25.132	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.039	0.004	26.696	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.885	0.937	28.593	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.861	-0.925	24.647	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.012	-0.010	25.148	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	HIS	1	0.827	0.905	21.098	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.862	0.955	21.589	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.009	-0.006	22.074	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.816	-0.890	18.681	0.175	0.175	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.011	0.000	17.566	0.037	0.037	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.015	0.009	17.620	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.007	-0.004	17.085	0.040	0.040	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.034	-0.008	12.270	0.081	0.081	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.041	0.016	13.094	0.104	0.104	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.023	-0.007	14.575	0.057	0.057	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.013	0.005	11.394	0.093	0.093	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.025	-0.011	9.815	0.254	0.254	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.012	-0.003	10.441	0.160	0.160	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.866	-0.925	12.701	0.698	0.698	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.018	0.014	8.701	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.846	0.929	6.925	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.044	-0.040	4.316	0.303	0.555	0.000	-0.027	-0.226	0.000
37	A	37	GLY	0	-0.007	0.011	3.585	0.359	0.980	0.095	-0.386	-0.329	-0.001
38	A	38	ARG	1	0.912	0.962	4.454	-0.683	-0.398	-0.001	-0.052	-0.233	0.000
39	A	39	LEU	0	0.008	0.008	6.419	-0.518	-0.518	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.037	0.019	5.788	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.013	0.013	10.830	0.078	0.078	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.091	0.048	14.203	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.057	0.005	15.936	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.007	-0.003	19.247	0.054	0.054	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.003	0.006	15.500	0.030	0.030	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.036	-0.015	18.995	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.913	-0.953	20.422	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.842	-0.900	21.973	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.009	-0.023	20.506	0.030	0.030	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.016	-0.003	22.888	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.018	-0.001	25.398	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	-0.001	24.410	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.014	-0.014	23.113	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	LYS	1	1.002	1.008	27.360	0.041	0.041	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.052	-0.020	30.478	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.865	0.927	29.104	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.899	0.954	31.661	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	0.009	26.985	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.001	-0.006	27.126	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.020	0.009	26.441	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.878	-0.930	26.407	0.034	0.034	0.000	0.000	0.000	0.000
62	A	62	LYS	1	1.011	0.989	26.055	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.050	-0.012	18.794	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.030	-0.006	22.080	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.927	-0.946	22.831	0.064	0.064	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.003	-0.009	21.904	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.070	-0.014	16.188	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.010	-0.007	17.583	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.924	-0.971	19.425	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.068	-0.052	18.859	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.026	-0.007	16.848	0.028	0.028	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.060	-0.020	13.953	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.052	-0.019	12.776	0.025	0.025	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.027	-0.023	10.643	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.018	0.001	12.938	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.028	-0.008	10.145	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.039	-0.032	14.463	0.052	0.052	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.027	-0.027	16.351	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.854	-0.919	18.398	-0.436	-0.436	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.911	-0.979	20.591	-0.312	-0.312	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.802	-0.876	20.081	-0.340	-0.340	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.005	-0.012	16.106	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.765	-0.854	19.209	-0.274	-0.274	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.813	0.913	22.292	0.340	0.340	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.886	0.951	18.166	0.526	0.526	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.024	0.016	20.496	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.001	-0.008	22.094	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.977	-0.983	24.614	-0.261	-0.261	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.008	0.009	20.537	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.005	-0.012	23.953	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.921	0.953	26.042	0.181	0.181	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.064	-0.028	26.238	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.829	0.916	21.456	0.217	0.217	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.002	0.021	27.815	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.071	-0.043	30.630	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.899	-0.931	26.784	-0.147	-0.147	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.918	0.933	29.120	0.056	0.056	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.070	-0.045	27.286	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.074	0.073	20.794	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.020	-0.004	23.198	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.025	-0.056	23.798	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.043	0.012	20.034	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.805	-0.900	19.366	-0.233	-0.233	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.004	-0.007	18.879	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.021	-0.001	17.391	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.028	-0.028	15.417	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.836	-0.927	14.185	-0.413	-0.413	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.029	0.026	14.710	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.010	0.006	11.553	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.037	-0.027	10.028	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.953	-0.967	9.580	-0.854	-0.854	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.895	-0.958	11.182	-0.797	-0.797	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.068	-0.036	7.629	-0.138	-0.138	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.884	0.947	5.637	0.760	0.760	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.033	0.003	4.860	-0.841	-0.762	-0.001	-0.010	-0.068	0.000
116	A	116	LYS	1	0.922	0.955	4.537	0.785	0.946	-0.001	-0.007	-0.154	0.000
117	A	117	LEU	0	0.063	0.048	6.791	0.082	0.082	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.034	-0.016	8.086	0.137	0.137	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.033	-0.034	11.524	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.105	-0.084	15.271	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.811	-0.896	18.286	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.105	-0.063	18.538	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.887	0.938	20.558	0.089	0.089	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.021	0.030	16.687	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.058	-0.020	17.949	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.001	0.015	12.201	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.031	-0.016	11.617	0.059	0.059	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.013	0.003	12.108	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.058	-0.027	7.925	0.072	0.072	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.076	0.013	12.139	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.903	0.947	15.144	0.055	0.055	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.912	-0.951	17.791	0.103	0.103	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.001	-0.005	12.338	0.056	0.056	0.000	0.000	0.000	0.000
134	A	134	TRP	0	0.043	0.021	17.391	0.033	0.033	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.916	0.925	20.191	-0.110	-0.110	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.044	-0.007	17.344	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.010	0.011	15.916	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.845	-0.920	19.297	0.307	0.307	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.926	-0.997	21.666	0.197	0.197	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.017	-0.020	22.820	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.680	-0.814	17.205	0.533	0.533	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.872	0.964	20.955	-0.218	-0.218	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.889	0.945	22.769	-0.197	-0.197	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.779	0.871	16.610	-0.558	-0.558	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.018	0.011	17.629	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.022	-0.025	21.711	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.048	-0.007	25.200	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.017	0.008	20.241	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.041	-0.013	23.902	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.928	0.952	25.070	-0.192	-0.192	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.987	-0.990	27.716	0.198	0.198	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.902	0.939	23.299	-0.292	-0.292	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.014	0.030	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.030	-0.004	20.748	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.878	-0.952	23.961	0.132	0.132	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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