FMO DATABASE

FMODB ID: 6NQNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1149213.106614
FMO2-HF: Nuclear repulsion	1098697.862983
FMO2-HF: Total energy	-50515.243631
FMO2-MP2: Total energy	-50666.648187

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.
-43.726	-42.698	5.504	-2.761	-3.772	-0.032

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 : 0.945 / q_NPA : 0.962

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	0.052	0.071	2.063	-23.246	-22.296	5.505	-2.745	-3.711	-0.032
4	A	59	GLY	0	0.016	0.012	4.659	3.719	3.797	-0.001	-0.016	-0.061	0.000
5	A	60	PRO	0	0.016	0.012	8.188	-0.642	-0.642	0.000	0.000	0.000	0.000
6	A	61	ARG	1	0.883	0.905	9.155	29.876	29.876	0.000	0.000	0.000	0.000
7	A	62	ALA	0	0.017	0.020	12.862	0.393	0.393	0.000	0.000	0.000	0.000
8	A	63	VAL	0	0.003	0.005	16.462	-0.470	-0.470	0.000	0.000	0.000	0.000
9	A	64	PHE	0	0.007	0.000	18.422	0.566	0.566	0.000	0.000	0.000	0.000
10	A	65	ILE	0	0.023	0.002	21.792	-0.275	-0.275	0.000	0.000	0.000	0.000
11	A	66	LEU	0	0.012	0.004	24.513	0.431	0.431	0.000	0.000	0.000	0.000
12	A	67	PRO	0	0.014	0.016	27.856	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	68	VAL	0	0.002	-0.010	29.818	0.347	0.347	0.000	0.000	0.000	0.000
14	A	69	THR	0	-0.023	-0.027	32.840	-0.162	-0.162	0.000	0.000	0.000	0.000
15	A	70	ALA	0	-0.013	-0.018	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	71	GLN	0	-0.034	-0.020	37.521	0.028	0.028	0.000	0.000	0.000	0.000
17	A	72	GLY	0	0.012	0.021	37.153	0.143	0.143	0.000	0.000	0.000	0.000
18	A	73	GLU	-1	-0.888	-0.928	37.625	-7.963	-7.963	0.000	0.000	0.000	0.000
19	A	74	ALA	0	-0.012	-0.003	33.482	-0.281	-0.281	0.000	0.000	0.000	0.000
20	A	75	VAL	0	-0.024	-0.027	32.258	0.297	0.297	0.000	0.000	0.000	0.000
21	A	76	LEU	0	-0.026	-0.012	31.719	-0.370	-0.370	0.000	0.000	0.000	0.000
22	A	77	ILE	0	0.048	0.023	28.745	0.264	0.264	0.000	0.000	0.000	0.000
23	A	78	ARG	1	0.888	0.960	33.026	8.150	8.150	0.000	0.000	0.000	0.000
24	A	79	GLN	0	0.026	0.000	27.433	0.041	0.041	0.000	0.000	0.000	0.000
25	A	80	PHE	0	-0.050	-0.026	31.978	0.082	0.082	0.000	0.000	0.000	0.000
26	A	81	ARG	1	0.878	0.923	25.534	11.131	11.131	0.000	0.000	0.000	0.000
27	A	82	TYR	0	0.036	-0.001	29.045	0.294	0.294	0.000	0.000	0.000	0.000
28	A	83	PRO	0	-0.040	-0.036	27.865	0.269	0.269	0.000	0.000	0.000	0.000
29	A	84	LEU	0	0.017	0.017	31.031	0.158	0.158	0.000	0.000	0.000	0.000
30	A	85	ARG	1	0.842	0.940	33.786	8.891	8.891	0.000	0.000	0.000	0.000
31	A	86	ALA	0	0.061	0.032	34.861	0.292	0.292	0.000	0.000	0.000	0.000
32	A	87	THR	0	-0.026	-0.012	34.402	-0.263	-0.263	0.000	0.000	0.000	0.000
33	A	88	ILE	0	-0.001	0.004	31.683	0.203	0.203	0.000	0.000	0.000	0.000
34	A	89	THR	0	-0.001	0.003	33.203	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	90	GLU	-1	-0.810	-0.883	28.488	-11.291	-11.291	0.000	0.000	0.000	0.000
36	A	91	ILE	0	-0.036	-0.029	25.311	0.320	0.320	0.000	0.000	0.000	0.000
37	A	92	VAL	0	0.030	0.028	24.807	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	93	ALA	0	-0.051	-0.034	22.245	-0.396	-0.396	0.000	0.000	0.000	0.000
39	A	94	GLY	0	0.082	0.064	20.744	0.433	0.433	0.000	0.000	0.000	0.000
40	A	95	GLY	0	-0.079	-0.039	16.725	-0.721	-0.721	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.016	-0.005	12.252	0.382	0.382	0.000	0.000	0.000	0.000
42	A	97	GLU	-1	-0.900	-0.964	12.910	-19.064	-19.064	0.000	0.000	0.000	0.000
43	A	98	LYS	1	0.912	0.949	5.880	31.784	31.784	0.000	0.000	0.000	0.000
44	A	99	GLY	0	-0.089	-0.050	8.578	-3.354	-3.354	0.000	0.000	0.000	0.000
45	A	100	GLU	-1	-0.757	-0.834	10.263	-17.976	-17.976	0.000	0.000	0.000	0.000
46	A	101	ASP	-1	-0.867	-0.930	11.559	-25.075	-25.075	0.000	0.000	0.000	0.000
47	A	102	LEU	0	-0.025	-0.031	11.148	0.924	0.924	0.000	0.000	0.000	0.000
48	A	103	GLY	0	0.017	0.009	14.689	1.159	1.159	0.000	0.000	0.000	0.000
49	A	104	ALA	0	-0.013	-0.011	16.444	0.947	0.947	0.000	0.000	0.000	0.000
50	A	105	ALA	0	0.041	0.023	15.745	0.766	0.766	0.000	0.000	0.000	0.000
51	A	106	ALA	0	-0.021	-0.009	17.777	0.893	0.893	0.000	0.000	0.000	0.000
52	A	107	ALA	0	-0.003	-0.008	20.636	0.740	0.740	0.000	0.000	0.000	0.000
53	A	108	ARG	1	0.822	0.901	17.057	17.139	17.139	0.000	0.000	0.000	0.000
54	A	109	GLU	-1	-0.799	-0.910	21.290	-13.713	-13.713	0.000	0.000	0.000	0.000
55	A	110	LEU	0	-0.051	-0.016	23.179	0.689	0.689	0.000	0.000	0.000	0.000
56	A	111	LEU	0	-0.036	-0.020	25.731	0.612	0.612	0.000	0.000	0.000	0.000
57	A	112	GLU	-1	-0.923	-0.977	22.886	-13.101	-13.101	0.000	0.000	0.000	0.000
58	A	113	GLU	-1	-0.845	-0.926	25.851	-11.516	-11.516	0.000	0.000	0.000	0.000
59	A	114	VAL	0	-0.071	-0.032	28.267	0.499	0.499	0.000	0.000	0.000	0.000
60	A	115	GLY	0	0.014	0.018	30.212	0.444	0.444	0.000	0.000	0.000	0.000
61	A	116	GLY	0	-0.027	-0.029	29.907	0.360	0.360	0.000	0.000	0.000	0.000
62	A	117	ALA	0	0.009	0.004	28.750	-0.391	-0.391	0.000	0.000	0.000	0.000
63	A	118	ALA	0	0.013	0.000	27.007	0.355	0.355	0.000	0.000	0.000	0.000
64	A	119	SER	0	-0.079	-0.020	28.591	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	120	GLU	-1	-0.824	-0.905	27.131	-10.957	-10.957	0.000	0.000	0.000	0.000
66	A	121	TRP	0	0.009	0.004	22.540	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	122	VAL	0	0.018	0.007	23.816	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	123	PRO	0	-0.026	-0.016	18.666	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	124	LEU	0	-0.009	0.005	20.642	0.548	0.548	0.000	0.000	0.000	0.000
70	A	125	PRO	0	-0.032	-0.025	19.352	-0.806	-0.806	0.000	0.000	0.000	0.000
71	A	126	GLY	0	0.029	0.016	16.416	0.288	0.288	0.000	0.000	0.000	0.000
72	A	127	PHE	0	-0.014	-0.003	17.492	0.415	0.415	0.000	0.000	0.000	0.000
73	A	128	TYR	0	0.017	0.008	12.519	-0.337	-0.337	0.000	0.000	0.000	0.000
74	A	129	PRO	0	-0.023	0.007	17.807	0.843	0.843	0.000	0.000	0.000	0.000
75	A	130	GLN	0	0.014	-0.021	19.786	1.193	1.193	0.000	0.000	0.000	0.000
76	A	131	PRO	0	0.014	0.020	18.431	-0.306	-0.306	0.000	0.000	0.000	0.000
77	A	132	SER	0	-0.051	-0.014	19.375	-0.329	-0.329	0.000	0.000	0.000	0.000
78	A	133	ILE	0	0.023	0.006	21.048	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	134	SER	0	-0.016	-0.006	17.211	-0.825	-0.825	0.000	0.000	0.000	0.000
80	A	135	GLY	0	0.014	0.006	13.393	0.158	0.158	0.000	0.000	0.000	0.000
81	A	136	VAL	0	-0.058	-0.015	12.875	-1.498	-1.498	0.000	0.000	0.000	0.000
82	A	137	VAL	0	-0.005	-0.003	11.965	0.957	0.957	0.000	0.000	0.000	0.000
83	A	138	PHE	0	-0.008	-0.008	14.392	-0.318	-0.318	0.000	0.000	0.000	0.000
84	A	139	TYR	0	0.034	-0.011	11.494	-0.878	-0.878	0.000	0.000	0.000	0.000
85	A	140	PRO	0	0.019	0.032	17.298	0.136	0.136	0.000	0.000	0.000	0.000
86	A	141	LEU	0	-0.025	-0.023	18.404	-0.391	-0.391	0.000	0.000	0.000	0.000
87	A	142	LEU	0	0.007	0.014	22.434	0.439	0.439	0.000	0.000	0.000	0.000
88	A	143	ALA	0	0.003	0.009	25.800	-0.209	-0.209	0.000	0.000	0.000	0.000
89	A	144	LEU	0	0.033	0.010	27.267	0.473	0.473	0.000	0.000	0.000	0.000
90	A	145	GLY	0	0.015	-0.007	30.523	-0.172	-0.172	0.000	0.000	0.000	0.000
91	A	146	VAL	0	-0.048	-0.024	29.970	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	147	THR	0	-0.045	-0.010	32.620	0.363	0.363	0.000	0.000	0.000	0.000
93	A	148	LEU	0	0.011	-0.010	33.378	-0.287	-0.287	0.000	0.000	0.000	0.000
94	A	149	GLY	0	-0.011	0.008	34.895	0.304	0.304	0.000	0.000	0.000	0.000
95	A	158	THR	0	-0.025	-0.027	29.799	0.011	0.011	0.000	0.000	0.000	0.000
96	A	159	ILE	0	0.039	0.020	28.432	0.012	0.012	0.000	0.000	0.000	0.000
97	A	160	GLU	-1	-0.926	-0.949	33.080	-7.891	-7.891	0.000	0.000	0.000	0.000
98	A	161	ARG	1	0.886	0.939	34.207	8.925	8.925	0.000	0.000	0.000	0.000
99	A	162	VAL	0	-0.033	-0.014	35.682	0.325	0.325	0.000	0.000	0.000	0.000
100	A	163	VAL	0	-0.003	-0.001	36.433	-0.235	-0.235	0.000	0.000	0.000	0.000
101	A	164	LEU	0	0.003	0.008	37.800	0.276	0.276	0.000	0.000	0.000	0.000
102	A	165	PRO	0	0.062	0.029	38.493	-0.197	-0.197	0.000	0.000	0.000	0.000
103	A	166	LEU	0	0.062	0.017	34.402	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	167	ALA	0	-0.019	-0.011	38.252	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	168	GLU	-1	-0.817	-0.892	41.131	-7.406	-7.406	0.000	0.000	0.000	0.000
106	A	169	VAL	0	0.018	0.014	34.466	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	170	TYR	0	-0.041	-0.063	31.813	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	171	ARG	1	0.756	0.872	37.742	7.450	7.450	0.000	0.000	0.000	0.000
109	A	172	MET	0	-0.030	-0.021	37.794	0.004	0.004	0.000	0.000	0.000	0.000
110	A	173	LEU	0	-0.045	-0.026	32.471	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	174	GLU	-1	-0.879	-0.910	36.364	-8.063	-8.063	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.044	-0.011	38.767	0.068	0.068	0.000	0.000	0.000	0.000
113	A	176	GLY	0	-0.011	0.000	37.232	0.101	0.101	0.000	0.000	0.000	0.000
114	A	177	GLU	-1	-0.869	-0.932	37.666	-7.662	-7.662	0.000	0.000	0.000	0.000
115	A	178	ILE	0	-0.042	-0.006	32.178	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	179	GLN	0	0.007	-0.007	33.603	-0.202	-0.202	0.000	0.000	0.000	0.000
117	A	180	ASP	-1	-0.783	-0.868	27.645	-11.709	-11.709	0.000	0.000	0.000	0.000
118	A	181	GLY	0	0.026	0.013	27.643	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	182	PRO	0	-0.009	-0.014	23.137	-0.086	-0.086	0.000	0.000	0.000	0.000
120	A	183	SER	0	0.025	-0.002	25.027	-0.206	-0.206	0.000	0.000	0.000	0.000
121	A	184	SER	0	0.021	0.008	27.645	0.235	0.235	0.000	0.000	0.000	0.000
122	A	185	LEU	0	-0.067	-0.025	23.483	0.191	0.191	0.000	0.000	0.000	0.000
123	A	186	THR	0	0.010	-0.005	24.470	-0.213	-0.213	0.000	0.000	0.000	0.000
124	A	187	LEU	0	0.025	0.022	26.182	0.094	0.094	0.000	0.000	0.000	0.000
125	A	188	TRP	0	0.038	0.019	29.368	0.286	0.286	0.000	0.000	0.000	0.000
126	A	189	GLN	0	-0.054	-0.034	22.283	0.104	0.104	0.000	0.000	0.000	0.000
127	A	190	ALA	0	0.023	0.017	27.512	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	191	ARG	1	0.824	0.902	28.768	8.872	8.872	0.000	0.000	0.000	0.000
129	A	192	GLY	0	-0.004	0.003	31.339	0.287	0.287	0.000	0.000	0.000	0.000
130	A	193	GLU	-1	-0.822	-0.906	28.638	-10.447	-10.447	0.000	0.000	0.000	0.000
131	A	194	LEU	0	0.044	0.020	31.178	0.229	0.229	0.000	0.000	0.000	0.000
132	A	195	THR	0	-0.038	-0.025	33.730	0.346	0.346	0.000	0.000	0.000	0.000
133	A	196	ARG	1	0.857	0.933	29.413	10.302	10.302	0.000	0.000	0.000	0.000
134	A	197	ARG	1	0.740	0.840	29.342	10.488	10.488	0.000	0.000	0.000	0.000
135	A	198	GLY	0	-0.011	0.008	36.110	0.140	0.140	0.000	0.000	0.000	0.000
136	A	199	LEU	0	-0.021	-0.008	34.226	0.121	0.121	0.000	0.000	0.000	0.000
137	A	200	LEU	0	-0.052	-0.015	35.989	0.118	0.118	0.000	0.000	0.000	0.000

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