FMO DATABASE

FMODB ID: 4939N

Calculation Name: 2W82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W82

Chain ID: A

ChEMBL ID:

UniProt ID: Q47730

Base Structure: X-ray

Registration Date: 2023-06-21

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1484897.901628
FMO2-HF: Nuclear repulsion	1418594.132294
FMO2-HF: Total energy	-66303.769334
FMO2-MP2: Total energy	-66497.632016

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
398.157	400.994	0.003	-1.307	-1.533	0.009

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.955

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	5	GLN	0	-0.024	-0.026	3.696	-8.344	-5.519	0.004	-1.298	-1.531	0.009
4	A	6	VAL	0	0.028	0.015	5.960	-1.683	-1.683	0.000	0.000	0.000	0.000
5	A	7	TYR	0	-0.013	-0.008	9.732	-0.625	-0.625	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.004	-0.003	12.489	-0.929	-0.929	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.006	-0.010	15.438	-0.332	-0.332	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.013	-0.025	18.851	-0.414	-0.414	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.028	-0.036	22.005	-0.362	-0.362	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.049	0.039	24.650	-0.423	-0.423	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.855	0.943	24.633	-11.735	-11.735	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.007	-0.005	24.861	0.372	0.372	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.057	-0.053	24.162	-0.673	-0.673	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.979	-0.984	25.662	10.816	10.816	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.069	-0.029	27.617	0.033	0.033	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.943	-0.966	20.946	13.119	13.119	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.022	0.000	22.313	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.007	-0.007	20.385	0.318	0.318	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.061	0.025	17.543	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.089	-0.035	13.891	-0.346	-0.346	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.019	0.020	8.484	0.086	0.086	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.026	-0.006	9.417	-1.212	-1.212	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.023	0.008	4.444	0.485	0.497	-0.001	-0.009	-0.002	0.000
24	A	26	PHE	0	0.016	0.023	6.041	-4.113	-4.113	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.062	-0.030	7.803	2.084	2.084	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.025	0.005	10.320	-1.105	-1.105	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.882	-0.940	12.083	16.052	16.052	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.014	-0.011	15.061	-0.332	-0.332	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.912	-0.954	18.069	12.652	12.652	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.934	-0.963	12.777	21.194	21.194	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.020	0.008	14.734	-0.491	-0.491	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.884	0.953	16.942	-12.467	-12.467	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.962	-0.987	19.848	12.190	12.190	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.868	0.943	15.589	-16.379	-16.379	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.031	-0.020	17.217	-0.473	-0.473	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.058	-0.015	20.018	-0.585	-0.585	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.010	0.008	20.082	-0.464	-0.464	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.044	0.015	23.984	0.072	0.072	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.924	-0.985	25.979	10.709	10.709	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-1.005	-0.993	27.479	10.040	10.040	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.067	-0.031	21.401	0.110	0.110	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.953	-0.982	23.278	11.072	11.072	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.960	-0.986	25.220	10.644	10.644	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.008	0.016	18.304	0.402	0.402	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.014	-0.004	19.784	-0.281	-0.281	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.023	0.005	13.850	0.435	0.435	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.024	-0.024	16.257	-0.257	-0.257	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.881	-0.950	12.995	19.961	19.961	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.066	-0.026	10.187	0.712	0.712	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.956	-0.962	5.733	30.445	30.445	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.000	-0.009	5.818	5.607	5.607	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.018	0.000	5.685	-2.780	-2.780	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.025	-0.003	8.025	-2.147	-2.147	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.030	-0.010	11.591	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.005	-0.006	13.498	0.111	0.111	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.884	-0.938	15.691	14.570	14.570	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.924	-0.960	18.046	14.575	14.575	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.069	-0.044	19.762	-0.237	-0.237	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.017	0.008	16.319	-0.449	-0.449	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.033	-0.021	18.066	0.508	0.508	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.055	-0.004	15.061	0.772	0.772	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.031	-0.014	15.410	0.974	0.974	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.854	-0.924	16.658	16.048	16.048	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.028	0.017	11.999	1.039	1.039	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.002	-0.012	11.899	3.673	3.673	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.925	0.971	12.846	-17.382	-17.382	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.027	0.007	12.141	0.342	0.342	0.000	0.000	0.000	0.000
68	A	70	TRP	0	0.009	-0.002	6.049	-2.301	-2.301	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.944	-0.971	9.733	21.473	21.473	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.053	-0.015	12.294	-0.622	-0.622	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.022	0.009	7.592	-0.385	-0.385	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.064	-0.050	8.535	2.136	2.136	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-1.018	-1.001	9.654	18.277	18.277	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.047	-0.005	11.526	-1.637	-1.637	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.038	0.009	12.128	1.309	1.309	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.891	-0.951	10.170	24.478	24.478	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.948	-0.982	10.384	21.146	21.146	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.011	-0.010	12.895	-0.346	-0.346	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.065	-0.013	7.398	4.549	4.549	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.048	-0.032	8.063	2.297	2.297	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.848	-0.917	9.026	20.463	20.463	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.058	0.020	8.257	-1.911	-1.911	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.053	-0.028	11.718	-2.106	-2.106	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.035	0.017	13.360	-1.275	-1.275	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.046	0.041	13.935	-1.361	-1.361	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.024	-0.003	13.455	-0.964	-0.964	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.139	-0.063	17.229	-0.922	-0.922	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.044	-0.024	19.904	-0.895	-0.895	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.017	0.000	18.750	-0.502	-0.502	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.051	-0.030	19.890	0.489	0.489	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.021	-0.013	17.968	0.237	0.237	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.038	0.019	12.139	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.879	-0.956	15.710	17.563	17.563	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.883	-0.941	18.672	13.131	13.131	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.016	0.012	14.153	-0.321	-0.321	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.016	-0.023	16.493	-0.158	-0.158	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.999	-0.989	17.751	13.063	13.063	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.040	-0.019	21.108	-1.030	-1.030	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.024	-0.026	17.056	0.150	0.150	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-1.019	-1.006	19.630	12.643	12.643	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.935	-0.951	22.529	11.435	11.435	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.081	-0.035	18.371	-0.274	-0.274	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.031	-0.019	21.785	0.104	0.104	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.017	0.004	16.794	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	107	HIS	1	0.825	0.914	20.736	-12.481	-12.481	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.032	0.009	19.336	-0.310	-0.310	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.958	-0.973	20.734	12.467	12.467	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.108	-0.036	23.514	-0.708	-0.708	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.869	-0.929	23.307	13.421	13.421	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.928	-0.979	24.823	10.722	10.722	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.016	-0.007	27.326	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.095	-0.034	29.737	-0.435	-0.435	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.801	-0.913	28.097	10.534	10.534	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.029	0.016	26.943	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.036	-0.026	29.568	-0.206	-0.206	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.919	0.958	32.355	-9.413	-9.413	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.047	0.031	29.061	-0.166	-0.166	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.024	-0.063	28.700	-0.268	-0.268	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.081	-0.050	33.618	-0.290	-0.290	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.943	-0.971	35.618	8.360	8.360	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.924	-0.960	31.716	9.222	9.222	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.097	-0.023	32.541	0.061	0.061	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.014	0.006	35.044	-0.167	-0.167	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.000	-0.003	35.760	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.063	-0.031	37.877	-0.161	-0.161	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.050	-0.015	41.245	-0.235	-0.235	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.984	-1.001	42.260	6.933	6.933	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.047	0.033	41.289	-0.218	-0.218	0.000	0.000	0.000	0.000
129	A	131	PRO	0	-0.044	-0.018	43.301	0.038	0.038	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.034	0.003	44.379	0.070	0.070	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.042	-0.032	44.855	0.109	0.109	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.013	-0.002	45.733	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.075	0.043	40.374	0.084	0.084	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.052	-0.011	41.853	0.240	0.240	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.126	-0.065	43.765	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.009	0.018	40.399	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.924	-0.962	40.758	7.828	7.828	0.000	0.000	0.000	0.000
138	A	140	TYR	0	0.012	-0.022	35.723	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.008	0.003	35.542	0.305	0.305	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.040	-0.008	36.404	0.135	0.135	0.000	0.000	0.000	0.000
141	A	143	TYR	0	0.034	0.016	35.507	0.085	0.085	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.073	0.033	33.275	0.119	0.119	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.904	0.958	32.900	-8.970	-8.970	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.921	-0.968	34.920	8.152	8.152	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.039	-0.009	31.995	0.011	0.011	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.892	-0.943	29.286	10.821	10.821	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.119	-0.060	31.541	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.127	-0.070	34.132	-0.111	-0.111	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.010	0.016	30.999	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.044	-0.020	25.093	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.021	0.001	24.983	0.226	0.226	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.023	0.015	19.514	-0.171	-0.171	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.034	-0.021	21.453	0.058	0.058	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.042	-0.035	16.277	0.629	0.629	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.045	-0.030	14.746	-1.672	-1.672	0.000	0.000	0.000	0.000
156	A	158	HIS	0	-0.102	-0.057	11.869	0.994	0.994	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.079	0.056	16.368	-0.180	-0.180	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.063	0.005	19.784	0.198	0.198	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.025	0.004	15.324	-0.199	-0.199	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.795	-0.883	21.201	10.735	10.735	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.020	0.010	21.631	0.299	0.299	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.027	-0.015	24.882	-0.598	-0.598	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.015	-0.004	27.633	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)