FMO DATABASE

FMODB ID: R9J98

Calculation Name: 2W4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RSC1

Base Structure: X-ray

Registration Date: 2023-09-20

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1151832.376549
FMO2-HF: Nuclear repulsion	1101316.561044
FMO2-HF: Total energy	-50515.815505
FMO2-MP2: Total energy	-50667.149384

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:56:ARG)

Summations of interaction energy for fragment #1(A:56:ARG)

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.
-46.105	-46.5	8.322	-3.831	-4.096	-0.044

Interaction energy analysis for fragmet #1(A:56:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.942 / q_NPA : 0.957

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	58	ARG	0	0.068	0.083	1.917	-25.466	-25.960	8.323	-3.809	-4.020	-0.044
4	A	59	GLY	0	0.036	0.027	4.620	4.215	4.314	-0.001	-0.022	-0.076	0.000
5	A	60	PRO	0	-0.009	-0.007	8.159	-0.659	-0.659	0.000	0.000	0.000	0.000
6	A	61	ARG	1	0.835	0.878	9.279	30.126	30.126	0.000	0.000	0.000	0.000
7	A	62	ALA	0	0.013	0.010	12.618	0.539	0.539	0.000	0.000	0.000	0.000
8	A	63	VAL	0	0.001	-0.004	16.313	-0.597	-0.597	0.000	0.000	0.000	0.000
9	A	64	PHE	0	0.016	0.000	18.470	0.618	0.618	0.000	0.000	0.000	0.000
10	A	65	ILE	0	0.020	-0.001	21.663	-0.284	-0.284	0.000	0.000	0.000	0.000
11	A	66	LEU	0	0.027	0.023	24.399	0.426	0.426	0.000	0.000	0.000	0.000
12	A	67	PRO	0	0.001	0.001	27.783	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	68	VAL	0	-0.007	-0.008	29.591	0.334	0.334	0.000	0.000	0.000	0.000
14	A	69	THR	0	-0.002	-0.025	32.693	-0.158	-0.158	0.000	0.000	0.000	0.000
15	A	70	ALA	0	-0.033	-0.024	35.480	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	71	GLN	0	-0.031	-0.018	37.294	0.048	0.048	0.000	0.000	0.000	0.000
17	A	72	GLY	0	0.021	0.031	37.094	0.156	0.156	0.000	0.000	0.000	0.000
18	A	73	GLU	-1	-0.875	-0.919	37.455	-7.998	-7.998	0.000	0.000	0.000	0.000
19	A	74	ALA	0	-0.003	0.005	33.115	-0.263	-0.263	0.000	0.000	0.000	0.000
20	A	75	VAL	0	-0.027	-0.028	32.032	0.305	0.305	0.000	0.000	0.000	0.000
21	A	76	LEU	0	-0.006	0.002	31.747	-0.390	-0.390	0.000	0.000	0.000	0.000
22	A	77	ILE	0	0.015	0.011	28.949	0.199	0.199	0.000	0.000	0.000	0.000
23	A	78	ARG	1	0.831	0.912	33.262	8.256	8.256	0.000	0.000	0.000	0.000
24	A	79	GLN	0	0.010	0.003	27.706	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	80	PHE	0	-0.037	-0.019	31.858	0.085	0.085	0.000	0.000	0.000	0.000
26	A	81	ARG	1	0.833	0.890	26.903	10.994	10.994	0.000	0.000	0.000	0.000
27	A	82	TYR	0	0.067	0.030	29.654	0.384	0.384	0.000	0.000	0.000	0.000
28	A	83	PRO	0	-0.033	-0.035	28.361	0.276	0.276	0.000	0.000	0.000	0.000
29	A	84	LEU	0	0.034	0.027	31.505	0.143	0.143	0.000	0.000	0.000	0.000
30	A	85	ARG	1	0.811	0.904	34.321	8.820	8.820	0.000	0.000	0.000	0.000
31	A	86	ALA	0	0.054	0.040	35.430	0.270	0.270	0.000	0.000	0.000	0.000
32	A	87	THR	0	-0.031	-0.019	34.821	-0.241	-0.241	0.000	0.000	0.000	0.000
33	A	88	ILE	0	-0.001	0.009	31.544	0.210	0.210	0.000	0.000	0.000	0.000
34	A	89	THR	0	-0.004	-0.008	33.481	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	90	GLU	-1	-0.815	-0.880	28.629	-11.358	-11.358	0.000	0.000	0.000	0.000
36	A	91	ILE	0	-0.043	-0.027	25.368	0.355	0.355	0.000	0.000	0.000	0.000
37	A	92	VAL	0	0.033	0.023	24.945	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	93	ALA	0	-0.036	-0.028	22.790	-0.400	-0.400	0.000	0.000	0.000	0.000
39	A	94	GLY	0	0.063	0.052	20.872	0.423	0.423	0.000	0.000	0.000	0.000
40	A	95	GLY	0	-0.041	-0.019	16.960	-0.684	-0.684	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.009	-0.003	12.387	0.279	0.279	0.000	0.000	0.000	0.000
42	A	97	GLU	-1	-0.900	-0.956	12.555	-20.176	-20.176	0.000	0.000	0.000	0.000
43	A	98	LYS	1	0.875	0.921	5.540	33.177	33.177	0.000	0.000	0.000	0.000
44	A	99	GLY	0	-0.061	-0.043	7.954	-3.823	-3.823	0.000	0.000	0.000	0.000
45	A	100	GLU	-1	-0.755	-0.835	10.359	-18.031	-18.031	0.000	0.000	0.000	0.000
46	A	101	ASP	-1	-0.808	-0.916	11.599	-24.247	-24.247	0.000	0.000	0.000	0.000
47	A	102	LEU	0	-0.016	-0.013	10.893	0.766	0.766	0.000	0.000	0.000	0.000
48	A	103	GLY	0	0.037	0.020	14.691	1.175	1.175	0.000	0.000	0.000	0.000
49	A	104	ALA	0	-0.041	-0.023	16.212	0.944	0.944	0.000	0.000	0.000	0.000
50	A	105	ALA	0	0.048	0.028	15.988	0.811	0.811	0.000	0.000	0.000	0.000
51	A	106	ALA	0	-0.026	-0.007	18.015	0.867	0.867	0.000	0.000	0.000	0.000
52	A	107	ALA	0	-0.024	-0.021	20.649	0.808	0.808	0.000	0.000	0.000	0.000
53	A	108	ARG	1	0.750	0.855	17.545	16.746	16.746	0.000	0.000	0.000	0.000
54	A	109	GLU	-1	-0.801	-0.906	20.576	-14.283	-14.283	0.000	0.000	0.000	0.000
55	A	110	LEU	0	-0.061	-0.018	23.221	0.650	0.650	0.000	0.000	0.000	0.000
56	A	111	LEU	0	-0.025	-0.006	25.711	0.643	0.643	0.000	0.000	0.000	0.000
57	A	112	GLU	-1	-0.893	-0.950	22.608	-13.290	-13.290	0.000	0.000	0.000	0.000
58	A	113	GLU	-1	-0.793	-0.891	25.645	-11.600	-11.600	0.000	0.000	0.000	0.000
59	A	114	VAL	0	-0.041	-0.019	28.216	0.487	0.487	0.000	0.000	0.000	0.000
60	A	115	GLY	0	0.033	0.037	30.090	0.422	0.422	0.000	0.000	0.000	0.000
61	A	116	GLY	0	-0.024	-0.029	29.997	0.442	0.442	0.000	0.000	0.000	0.000
62	A	117	ALA	0	0.006	0.009	28.668	-0.427	-0.427	0.000	0.000	0.000	0.000
63	A	118	ALA	0	0.020	0.004	27.227	0.387	0.387	0.000	0.000	0.000	0.000
64	A	119	SER	0	-0.002	0.007	28.446	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	120	GLU	-1	-0.881	-0.907	27.237	-10.790	-10.790	0.000	0.000	0.000	0.000
66	A	121	TRP	0	0.024	0.004	22.685	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	122	VAL	0	0.007	0.004	23.588	-0.142	-0.142	0.000	0.000	0.000	0.000
68	A	123	PRO	0	0.004	-0.004	18.460	0.074	0.074	0.000	0.000	0.000	0.000
69	A	124	LEU	0	-0.019	0.006	20.314	0.616	0.616	0.000	0.000	0.000	0.000
70	A	125	PRO	0	-0.026	-0.021	19.125	-0.836	-0.836	0.000	0.000	0.000	0.000
71	A	126	GLY	0	0.040	0.027	16.273	0.391	0.391	0.000	0.000	0.000	0.000
72	A	127	PHE	0	-0.019	-0.010	17.350	0.224	0.224	0.000	0.000	0.000	0.000
73	A	128	TYR	0	0.012	0.014	12.140	-0.390	-0.390	0.000	0.000	0.000	0.000
74	A	129	PRO	0	-0.024	0.006	17.886	0.836	0.836	0.000	0.000	0.000	0.000
75	A	130	GLN	0	0.021	-0.010	19.829	1.098	1.098	0.000	0.000	0.000	0.000
76	A	131	PRO	0	0.028	0.017	18.309	-0.278	-0.278	0.000	0.000	0.000	0.000
77	A	132	SER	0	-0.037	-0.011	19.283	-0.383	-0.383	0.000	0.000	0.000	0.000
78	A	133	ILE	0	-0.014	-0.009	20.808	0.236	0.236	0.000	0.000	0.000	0.000
79	A	134	SER	0	-0.019	-0.011	16.810	-0.791	-0.791	0.000	0.000	0.000	0.000
80	A	135	GLY	0	0.004	0.008	13.352	0.343	0.343	0.000	0.000	0.000	0.000
81	A	136	VAL	0	-0.038	-0.017	12.537	-1.764	-1.764	0.000	0.000	0.000	0.000
82	A	137	VAL	0	-0.022	-0.010	11.931	0.987	0.987	0.000	0.000	0.000	0.000
83	A	138	PHE	0	0.010	0.000	14.338	-0.416	-0.416	0.000	0.000	0.000	0.000
84	A	139	TYR	0	0.017	-0.015	11.239	-0.805	-0.805	0.000	0.000	0.000	0.000
85	A	140	PRO	0	0.007	0.027	17.162	0.185	0.185	0.000	0.000	0.000	0.000
86	A	141	LEU	0	-0.031	-0.022	18.536	-0.436	-0.436	0.000	0.000	0.000	0.000
87	A	142	LEU	0	-0.003	0.013	22.333	0.439	0.439	0.000	0.000	0.000	0.000
88	A	143	ALA	0	0.000	0.001	25.332	-0.314	-0.314	0.000	0.000	0.000	0.000
89	A	144	LEU	0	0.019	0.000	27.103	0.426	0.426	0.000	0.000	0.000	0.000
90	A	145	GLY	0	0.037	0.015	30.442	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	146	VAL	0	-0.074	-0.032	30.033	0.001	0.001	0.000	0.000	0.000	0.000
92	A	147	THR	0	-0.032	-0.015	32.642	0.376	0.376	0.000	0.000	0.000	0.000
93	A	148	LEU	0	0.011	-0.013	33.313	-0.298	-0.298	0.000	0.000	0.000	0.000
94	A	149	GLY	0	0.001	0.020	34.672	0.306	0.306	0.000	0.000	0.000	0.000
95	A	158	THR	0	-0.018	-0.027	30.261	0.017	0.017	0.000	0.000	0.000	0.000
96	A	159	ILE	0	0.026	0.011	28.785	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	160	GLU	-1	-0.857	-0.898	33.462	-7.954	-7.954	0.000	0.000	0.000	0.000
98	A	161	ARG	1	0.861	0.910	34.295	8.937	8.937	0.000	0.000	0.000	0.000
99	A	162	VAL	0	-0.057	-0.032	35.527	0.313	0.313	0.000	0.000	0.000	0.000
100	A	163	VAL	0	0.011	0.009	36.447	-0.203	-0.203	0.000	0.000	0.000	0.000
101	A	164	LEU	0	0.014	0.003	37.584	0.279	0.279	0.000	0.000	0.000	0.000
102	A	165	PRO	0	0.027	0.010	38.121	-0.210	-0.210	0.000	0.000	0.000	0.000
103	A	166	LEU	0	0.052	0.015	34.025	0.003	0.003	0.000	0.000	0.000	0.000
104	A	167	ALA	0	-0.015	-0.008	37.992	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	168	GLU	-1	-0.812	-0.869	40.934	-7.438	-7.438	0.000	0.000	0.000	0.000
106	A	169	VAL	0	-0.003	0.000	34.594	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	170	TYR	0	-0.017	-0.053	31.692	-0.163	-0.163	0.000	0.000	0.000	0.000
108	A	171	ARG	1	0.749	0.831	37.613	7.487	7.487	0.000	0.000	0.000	0.000
109	A	172	MET	0	-0.028	-0.017	37.997	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	173	LEU	0	-0.055	-0.021	32.433	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	174	GLU	-1	-0.874	-0.914	36.399	-8.052	-8.052	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.044	-0.008	38.932	0.093	0.093	0.000	0.000	0.000	0.000
113	A	176	GLY	0	-0.019	-0.003	36.805	0.080	0.080	0.000	0.000	0.000	0.000
114	A	177	GLU	-1	-0.818	-0.886	37.259	-7.720	-7.720	0.000	0.000	0.000	0.000
115	A	178	ILE	0	-0.051	-0.013	31.984	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	179	GLN	0	0.012	-0.005	33.210	-0.276	-0.276	0.000	0.000	0.000	0.000
117	A	180	ASP	-1	-0.777	-0.851	27.658	-11.765	-11.765	0.000	0.000	0.000	0.000
118	A	181	GLY	0	0.027	0.014	27.853	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	182	PRO	0	-0.021	-0.016	23.463	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	183	SER	0	0.023	-0.006	25.268	-0.177	-0.177	0.000	0.000	0.000	0.000
121	A	184	SER	0	0.030	-0.005	27.919	0.179	0.179	0.000	0.000	0.000	0.000
122	A	185	LEU	0	-0.065	-0.021	23.295	0.196	0.196	0.000	0.000	0.000	0.000
123	A	186	THR	0	-0.007	-0.017	24.610	-0.197	-0.197	0.000	0.000	0.000	0.000
124	A	187	LEU	0	0.030	0.018	26.109	0.101	0.101	0.000	0.000	0.000	0.000
125	A	188	TRP	0	0.036	0.014	29.459	0.302	0.302	0.000	0.000	0.000	0.000
126	A	189	GLN	0	-0.076	-0.045	22.025	0.090	0.090	0.000	0.000	0.000	0.000
127	A	190	ALA	0	0.033	0.014	27.291	0.079	0.079	0.000	0.000	0.000	0.000
128	A	191	ARG	1	0.808	0.899	28.645	8.845	8.845	0.000	0.000	0.000	0.000
129	A	192	GLY	0	-0.004	0.010	31.001	0.321	0.321	0.000	0.000	0.000	0.000
130	A	193	GLU	-1	-0.772	-0.863	28.661	-10.257	-10.257	0.000	0.000	0.000	0.000
131	A	194	LEU	0	0.019	0.003	31.095	0.238	0.238	0.000	0.000	0.000	0.000
132	A	195	THR	0	-0.030	-0.026	33.579	0.359	0.359	0.000	0.000	0.000	0.000
133	A	196	ARG	1	0.800	0.886	28.750	10.479	10.479	0.000	0.000	0.000	0.000
134	A	197	ARG	1	0.745	0.829	29.349	10.462	10.462	0.000	0.000	0.000	0.000
135	A	198	GLY	0	-0.012	0.006	36.035	0.137	0.137	0.000	0.000	0.000	0.000
136	A	199	LEU	0	-0.027	-0.009	33.911	0.130	0.130	0.000	0.000	0.000	0.000
137	A	200	LEU	0	-0.044	-0.010	36.042	0.060	0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ARG)