FMO DATABASE

FMODB ID: 5232Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1486410.90713
FMO2-HF: Nuclear repulsion	1420106.442742
FMO2-HF: Total energy	-66304.464388
FMO2-MP2: Total energy	-66498.419943

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.
404.136	406.896	0	-1.277	-1.484	0.008

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 : -0.927 / q_NPA : -0.967

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	-0.067	-0.054	3.785	-7.323	-4.582	0.001	-1.265	-1.478	0.008
4	A	6	VAL	0	0.034	0.012	6.005	-1.579	-1.579	0.000	0.000	0.000	0.000
5	A	7	TYR	0	-0.022	-0.010	9.769	-0.711	-0.711	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.003	-0.005	12.504	-0.920	-0.920	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.010	-0.006	15.465	-0.350	-0.350	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.013	-0.025	18.869	-0.458	-0.458	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.030	-0.035	22.027	-0.358	-0.358	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.044	0.036	24.673	-0.427	-0.427	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.846	0.940	24.446	-12.006	-12.006	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.013	-0.006	24.865	0.345	0.345	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.089	-0.068	24.362	-0.496	-0.496	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.951	-0.972	25.640	10.893	10.893	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.064	-0.028	27.589	0.034	0.034	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.947	-0.970	21.129	13.218	13.218	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.011	0.008	22.171	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.008	-0.004	20.448	0.319	0.319	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.064	0.025	17.543	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.088	-0.036	13.893	-0.357	-0.357	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.008	0.013	8.347	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.032	-0.005	9.443	-1.222	-1.222	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.043	0.022	4.199	1.186	1.205	-0.001	-0.012	-0.006	0.000
24	A	26	PHE	0	0.005	0.012	6.118	-4.220	-4.220	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.072	-0.035	7.788	1.905	1.905	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.017	0.000	10.428	-1.174	-1.174	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.824	-0.911	12.150	15.743	15.743	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.016	-0.005	15.120	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.828	-0.893	18.126	12.490	12.490	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.949	-0.975	12.726	20.815	20.815	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.013	0.000	14.637	-0.485	-0.485	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.833	0.930	16.977	-12.538	-12.538	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.974	-0.988	19.702	12.043	12.043	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.873	0.946	15.463	-16.627	-16.627	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.031	-0.018	17.230	-0.485	-0.485	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.058	-0.019	20.030	-0.594	-0.594	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.014	0.006	20.144	-0.476	-0.476	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.007	0.001	24.016	0.080	0.080	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.894	-0.965	26.023	10.906	10.906	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-1.018	-0.995	27.533	9.986	9.986	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.107	-0.081	21.492	0.118	0.118	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.917	-0.969	23.331	11.048	11.048	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.973	-0.996	25.262	10.624	10.624	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.002	0.004	18.503	0.385	0.385	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.004	0.001	19.846	-0.285	-0.285	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.024	0.006	13.881	0.424	0.424	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.031	-0.028	16.286	-0.268	-0.268	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.881	-0.948	12.897	20.467	20.467	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.067	-0.033	10.205	0.734	0.734	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.909	-0.934	5.590	32.028	32.028	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.003	-0.005	5.818	5.733	5.733	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.025	-0.006	5.625	-2.975	-2.975	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.026	-0.001	8.216	-2.234	-2.234	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.026	-0.014	11.654	0.707	0.707	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.008	-0.003	13.293	0.067	0.067	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.807	-0.875	15.908	14.930	14.930	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.893	-0.950	18.046	14.740	14.740	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.146	-0.094	19.762	-0.304	-0.304	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.028	-0.006	16.535	-0.457	-0.457	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.050	-0.066	18.131	0.517	0.517	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.039	-0.004	15.077	0.856	0.856	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.025	-0.011	15.447	0.982	0.982	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.810	-0.864	16.679	16.190	16.190	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.015	0.015	12.039	1.096	1.096	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.010	-0.023	11.906	3.797	3.797	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.900	0.945	12.845	-17.970	-17.970	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.016	0.001	12.087	0.421	0.421	0.000	0.000	0.000	0.000
68	A	70	TRP	0	0.002	-0.010	6.055	-2.323	-2.323	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.921	-0.938	9.727	21.395	21.395	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.038	-0.010	12.264	-0.724	-0.724	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.014	0.001	7.195	-0.461	-0.461	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.063	-0.049	8.550	2.011	2.011	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-1.022	-1.001	9.604	18.186	18.186	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.035	0.005	11.374	-1.681	-1.681	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.036	0.020	12.121	1.399	1.399	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.903	-0.956	10.238	24.435	24.435	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.912	-0.974	10.361	21.564	21.564	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.006	-0.005	12.753	-0.296	-0.296	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.076	-0.032	7.237	5.506	5.506	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.048	-0.038	7.850	2.520	2.520	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.809	-0.896	8.841	20.368	20.368	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.064	0.025	7.882	-2.036	-2.036	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.028	-0.018	11.407	-1.827	-1.827	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.001	0.001	13.228	-1.382	-1.382	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.050	0.042	13.470	-1.436	-1.436	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.016	0.000	12.957	-1.034	-1.034	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.142	-0.065	16.715	-0.930	-0.930	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.057	-0.029	19.425	-0.963	-0.963	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.000	-0.009	18.370	-0.586	-0.586	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.072	-0.065	19.371	0.504	0.504	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.023	-0.015	17.441	0.224	0.224	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.037	0.015	11.675	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.864	-0.944	15.240	18.236	18.236	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.844	-0.889	18.245	13.338	13.338	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.008	0.006	13.772	-0.350	-0.350	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.017	-0.017	16.039	-0.457	-0.457	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.992	-0.995	17.439	13.184	13.184	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.048	-0.024	20.761	-1.073	-1.073	0.000	0.000	0.000	0.000
99	A	101	GLN	0	-0.015	-0.014	17.082	0.340	0.340	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-1.015	-1.004	19.393	12.890	12.890	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.943	-0.958	22.360	11.686	11.686	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.068	-0.034	18.111	-0.286	-0.286	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.034	-0.021	21.632	0.079	0.079	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.004	0.001	17.102	-0.076	-0.076	0.000	0.000	0.000	0.000
105	A	107	HIS	1	0.821	0.899	20.639	-12.481	-12.481	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.032	0.005	19.206	-0.292	-0.292	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.941	-0.956	20.737	12.517	12.517	0.000	0.000	0.000	0.000
108	A	110	CYS	0	-0.128	-0.053	23.503	-0.711	-0.711	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.863	-0.935	23.226	13.642	13.642	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.955	-0.985	24.735	10.577	10.577	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.028	0.009	27.173	0.025	0.025	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.089	-0.039	29.556	-0.408	-0.408	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.803	-0.911	27.904	10.692	10.692	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.021	0.012	26.730	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.031	-0.020	29.453	-0.211	-0.211	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.821	0.892	32.531	-9.148	-9.148	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.045	0.031	28.942	-0.182	-0.182	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.016	-0.051	28.530	-0.293	-0.293	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.079	-0.047	33.535	-0.293	-0.293	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.856	-0.898	35.601	8.411	8.411	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.930	-0.960	31.737	9.266	9.266	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.083	-0.027	32.727	0.094	0.094	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.009	0.014	35.015	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.003	-0.007	35.634	-0.174	-0.174	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.056	-0.028	37.769	-0.161	-0.161	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.050	-0.015	41.127	-0.238	-0.238	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.978	-0.998	42.206	6.979	6.979	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.047	0.030	41.469	-0.214	-0.214	0.000	0.000	0.000	0.000
129	A	131	PRO	0	-0.048	-0.021	43.311	0.035	0.035	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.031	0.002	44.427	0.071	0.071	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.033	-0.028	44.886	0.107	0.107	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.012	-0.003	45.845	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.088	0.048	40.279	0.105	0.105	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.076	-0.021	41.824	0.245	0.245	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.108	-0.063	43.752	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.005	0.021	40.092	-0.155	-0.155	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.901	-0.947	40.188	7.937	7.937	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.001	-0.046	35.643	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.015	0.009	35.369	0.254	0.254	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.045	-0.017	36.195	0.137	0.137	0.000	0.000	0.000	0.000
141	A	143	TYR	0	0.027	0.011	35.452	0.083	0.083	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.066	0.032	33.072	0.122	0.122	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.837	0.914	32.541	-9.161	-9.161	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.918	-0.964	34.631	8.182	8.182	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.042	-0.011	31.720	0.017	0.017	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.844	-0.908	29.227	10.611	10.611	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.102	-0.053	31.243	0.013	0.013	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.129	-0.068	33.829	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.012	0.015	30.699	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.050	-0.022	24.668	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.031	0.005	24.710	0.194	0.194	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.016	0.009	19.161	-0.185	-0.185	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.023	-0.017	21.192	0.127	0.127	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.034	-0.018	16.072	0.724	0.724	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.099	-0.064	14.729	-1.635	-1.635	0.000	0.000	0.000	0.000
156	A	158	HIS	0	-0.091	-0.039	11.775	1.209	1.209	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.074	0.053	16.307	-0.177	-0.177	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.065	-0.010	19.612	0.237	0.237	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.010	-0.002	14.952	-0.222	-0.222	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.802	-0.869	20.983	10.830	10.830	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.008	0.013	21.090	0.284	0.284	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.035	-0.019	24.591	-0.622	-0.622	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.005	0.000	27.355	0.020	0.020	0.000	0.000	0.000	0.000

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