FMO DATABASE

FMODB ID: YZYY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1490389.411589
FMO2-HF: Nuclear repulsion	1424084.733981
FMO2-HF: Total energy	-66304.677608
FMO2-MP2: Total energy	-66498.688093

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.
405.317	407.934	0.002	-1.218	-1.402	0.007

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 : -0.920 / q_NPA : -0.959

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	-0.072	-0.063	3.878	-6.917	-4.406	0.000	-1.177	-1.334	0.007
4	A	6	VAL	0	0.027	0.011	5.851	-1.868	-1.868	0.000	0.000	0.000	0.000
5	A	7	TYR	0	-0.020	-0.004	9.543	-0.447	-0.447	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.000	0.004	12.157	-1.006	-1.006	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.017	-0.012	15.004	-0.257	-0.257	0.000	0.000	0.000	0.000
8	A	10	ASN	0	0.012	0.009	18.420	-0.562	-0.562	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.009	-0.017	21.796	-0.243	-0.243	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.028	0.021	24.597	-0.426	-0.426	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.856	0.934	23.859	-12.257	-12.257	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.002	0.002	24.525	0.351	0.351	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.067	-0.056	24.013	-0.420	-0.420	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.962	-0.976	25.634	11.062	11.062	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.067	-0.031	27.335	-0.260	-0.260	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.973	-0.972	20.542	13.401	13.401	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.012	0.000	21.486	-0.362	-0.362	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.030	-0.015	20.285	0.385	0.385	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.068	0.030	17.236	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.098	-0.045	13.499	-0.336	-0.336	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.007	0.013	7.964	-0.095	-0.095	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.030	-0.011	9.044	-1.182	-1.182	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.043	0.023	3.585	0.641	0.747	0.002	-0.041	-0.068	0.000
24	A	26	PHE	0	0.009	0.011	5.986	-4.760	-4.760	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.076	-0.032	7.377	2.557	2.557	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.003	0.006	10.043	-1.009	-1.009	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.816	-0.914	11.943	15.518	15.518	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.017	0.000	15.196	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.817	-0.880	18.166	12.267	12.267	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.960	-0.985	12.711	20.621	20.621	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.027	0.010	14.474	-0.413	-0.413	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.802	0.900	16.813	-12.538	-12.538	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.961	-0.978	19.571	12.018	12.018	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.864	0.936	14.746	-17.062	-17.062	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.029	-0.016	16.960	-0.257	-0.257	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.074	-0.036	19.742	-0.591	-0.591	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.024	0.007	19.972	-0.431	-0.431	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.026	-0.034	23.791	0.096	0.096	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.918	-0.974	25.618	11.035	11.035	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-1.006	-0.991	27.455	9.895	9.895	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.099	-0.073	21.298	0.100	0.100	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.875	-0.933	23.033	10.936	10.936	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.972	-1.002	24.140	10.908	10.908	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.007	0.013	18.221	0.391	0.391	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.007	0.004	19.621	-0.386	-0.386	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.030	-0.006	13.612	0.547	0.547	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.024	-0.030	15.782	-0.321	-0.321	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.894	-0.950	12.578	20.702	20.702	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.074	-0.046	9.901	0.597	0.597	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.901	-0.925	5.217	34.115	34.115	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.009	0.000	6.010	5.525	5.525	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.028	-0.005	5.724	-2.596	-2.596	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.043	-0.001	8.258	-2.330	-2.330	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.036	-0.015	11.766	0.852	0.852	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.000	0.003	13.412	0.021	0.021	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.798	-0.857	15.913	15.023	15.023	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.891	-0.945	18.295	14.594	14.594	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.119	-0.090	19.421	-0.260	-0.260	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.046	-0.021	16.958	-0.485	-0.485	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.056	-0.069	18.062	0.594	0.594	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.041	-0.005	14.945	0.926	0.926	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.019	-0.004	15.693	0.914	0.914	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.823	-0.872	16.771	16.093	16.093	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.027	0.019	12.150	1.075	1.075	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.030	-0.022	12.094	3.845	3.845	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.830	0.896	12.752	-17.767	-17.767	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.022	0.011	12.259	0.434	0.434	0.000	0.000	0.000	0.000
68	A	70	TRP	0	0.021	-0.002	6.172	-2.150	-2.150	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.933	-0.948	9.854	21.330	21.330	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.031	-0.016	12.412	-0.484	-0.484	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.010	-0.001	7.011	-0.360	-0.360	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.057	-0.045	8.773	1.475	1.475	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.946	-0.960	10.017	17.607	17.607	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.022	0.010	11.958	-1.742	-1.742	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.022	0.011	12.371	1.641	1.641	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.897	-0.952	10.629	23.691	23.691	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.919	-0.973	10.498	21.683	21.683	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.006	-0.008	12.958	-0.374	-0.374	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.069	-0.038	7.470	5.363	5.363	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.044	-0.038	8.045	2.636	2.636	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.770	-0.870	9.061	20.584	20.584	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.032	0.021	8.061	-2.072	-2.072	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.026	-0.019	11.389	-1.602	-1.602	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.010	0.005	13.145	-1.437	-1.437	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.026	0.029	13.624	-1.416	-1.416	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.005	0.005	13.195	-1.010	-1.010	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.157	-0.081	16.894	-1.006	-1.006	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.057	-0.025	19.785	-0.978	-0.978	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.000	-0.005	18.450	-0.574	-0.574	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.066	-0.067	19.211	0.657	0.657	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.038	-0.022	17.529	0.227	0.227	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.037	0.015	11.885	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.842	-0.941	15.313	18.302	18.302	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.828	-0.873	18.449	13.411	13.411	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.003	0.000	14.142	-0.385	-0.385	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.014	-0.006	16.110	-0.307	-0.307	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.993	-0.998	17.706	13.098	13.098	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.063	-0.035	21.250	-1.017	-1.017	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.009	-0.014	17.388	0.258	0.258	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.998	-0.998	19.930	12.676	12.676	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.886	-0.903	22.988	11.478	11.478	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.035	-0.020	18.609	-0.294	-0.294	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.030	-0.010	21.819	0.216	0.216	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.011	-0.007	17.501	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	107	HIS	1	0.807	0.897	21.121	-12.525	-12.525	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.043	0.015	19.034	-0.361	-0.361	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.940	-0.961	20.851	12.409	12.409	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.124	-0.053	23.757	-0.745	-0.745	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.866	-0.931	23.086	13.778	13.778	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.955	-0.990	24.759	10.524	10.524	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.021	0.010	27.398	0.054	0.054	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.080	-0.038	29.758	-0.424	-0.424	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.817	-0.909	28.044	10.707	10.707	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.035	0.017	26.930	-0.165	-0.165	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.007	-0.003	29.661	-0.227	-0.227	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.780	0.856	32.942	-9.009	-9.009	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.032	0.019	28.772	-0.231	-0.231	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.028	-0.046	28.780	-0.283	-0.283	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.074	-0.036	33.856	-0.312	-0.312	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.839	-0.892	35.975	8.332	8.332	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.931	-0.964	31.821	9.226	9.226	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.052	-0.022	33.084	0.161	0.161	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.015	0.012	35.414	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.004	-0.007	35.910	-0.217	-0.217	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.057	-0.027	38.073	-0.131	-0.131	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.066	-0.027	41.421	-0.253	-0.253	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.966	-0.982	42.343	6.990	6.990	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.023	0.010	42.005	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	131	PRO	0	-0.037	-0.013	43.966	0.040	0.040	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.048	0.001	44.242	0.037	0.037	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.035	-0.017	44.890	0.104	0.104	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.008	0.000	45.785	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.095	0.053	40.352	0.124	0.124	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.079	-0.023	42.009	0.214	0.214	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.116	-0.068	44.104	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.009	0.024	40.207	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.876	-0.928	40.144	7.976	7.976	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.007	-0.049	35.728	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.015	-0.010	35.660	0.317	0.317	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.056	-0.018	36.323	0.147	0.147	0.000	0.000	0.000	0.000
141	A	143	TYR	0	0.059	0.022	35.810	0.130	0.130	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.068	0.037	33.279	0.151	0.151	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.840	0.900	32.918	-9.066	-9.066	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.928	-0.973	34.925	8.104	8.104	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.029	0.007	31.942	0.011	0.011	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.845	-0.906	29.770	10.397	10.397	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.110	-0.056	31.512	0.041	0.041	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.142	-0.087	33.627	-0.178	-0.178	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.025	0.030	30.912	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.060	-0.035	24.991	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.035	0.015	24.961	0.194	0.194	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.025	0.013	19.330	-0.145	-0.145	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.009	-0.010	21.174	0.199	0.199	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.018	-0.002	16.291	0.701	0.701	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.141	-0.088	14.765	-1.538	-1.538	0.000	0.000	0.000	0.000
156	A	158	HIS	0	-0.075	-0.039	12.055	1.473	1.473	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.072	0.054	16.796	-0.240	-0.240	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.077	-0.020	19.917	0.388	0.388	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.027	0.012	15.243	-0.094	-0.094	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.802	-0.876	21.257	10.738	10.738	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.021	-0.004	21.319	0.370	0.370	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.042	-0.016	24.874	-0.608	-0.608	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.085	-0.075	27.681	-0.169	-0.169	0.000	0.000	0.000	0.000

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