FMO DATABASE

FMODB ID: QVK3Y

Calculation Name: 2H1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1E

Chain ID: A

ChEMBL ID:

UniProt ID: P32657

Base Structure: X-ray

Registration Date: 2023-09-22

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1717630.316326
FMO2-HF: Nuclear repulsion	1647916.047467
FMO2-HF: Total energy	-69714.26886
FMO2-MP2: Total energy	-69919.141379

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:11:ASP)

Summations of interaction energy for fragment #1(A:11: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.
127.224	126.837	10.246	-5.747	-4.111	-0.056

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.000 / q_NPA : -1.007

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	13	HIS	0	0.063	0.064	3.866	-5.058	-2.988	-0.023	-1.107	-0.940	0.002
4	A	14	GLY	0	-0.025	-0.026	7.073	-1.761	-1.761	0.000	0.000	0.000	0.000
5	A	15	ILE	0	-0.011	0.003	9.141	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.861	-0.927	9.350	21.404	21.404	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.028	-0.022	11.311	-1.257	-1.257	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.010	0.011	14.940	0.379	0.379	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.027	0.021	17.115	-0.604	-0.604	0.000	0.000	0.000	0.000
10	A	20	ASN	0	0.076	0.045	20.270	-0.831	-0.831	0.000	0.000	0.000	0.000
11	A	21	HIS	0	0.022	0.041	22.666	0.831	0.831	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.836	0.910	25.180	-12.092	-12.092	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.030	0.019	27.991	0.190	0.190	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.854	0.937	27.272	-10.304	-10.304	0.000	0.000	0.000	0.000
15	A	25	THR	0	-0.007	-0.046	27.664	-0.446	-0.446	0.000	0.000	0.000	0.000
16	A	26	SER	0	-0.081	-0.050	30.177	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.025	0.014	32.109	-0.147	-0.147	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.927	-0.964	34.540	7.591	7.591	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.899	-0.970	36.338	8.088	8.088	0.000	0.000	0.000	0.000
20	A	30	GLY	0	0.002	0.002	37.389	0.000	0.000	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.821	0.888	35.006	-8.265	-8.265	0.000	0.000	0.000	0.000
22	A	32	VAL	0	-0.045	-0.016	32.134	0.156	0.156	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.005	0.009	35.358	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.849	-0.898	38.520	7.666	7.666	0.000	0.000	0.000	0.000
25	A	35	LYS	1	0.859	0.924	39.336	-7.221	-7.221	0.000	0.000	0.000	0.000
26	A	36	THR	0	0.014	0.008	38.784	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.003	0.009	34.643	0.134	0.134	0.000	0.000	0.000	0.000
28	A	38	PRO	0	0.011	0.020	31.914	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.746	-0.864	31.841	9.513	9.513	0.000	0.000	0.000	0.000
30	A	40	LEU	0	0.000	-0.005	24.558	0.142	0.142	0.000	0.000	0.000	0.000
31	A	41	ASN	0	-0.071	-0.044	27.661	0.662	0.662	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.039	0.008	29.624	0.025	0.025	0.000	0.000	0.000	0.000
33	A	43	CYS	0	-0.040	-0.017	26.409	0.041	0.041	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.851	0.910	24.520	-10.834	-10.834	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.886	-0.926	26.416	9.474	9.474	0.000	0.000	0.000	0.000
36	A	46	ASN	0	-0.026	-0.034	29.491	-0.108	-0.108	0.000	0.000	0.000	0.000
37	A	47	TYR	0	0.019	0.014	26.750	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.765	-0.834	24.062	11.867	11.867	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.016	-0.030	20.590	-0.387	-0.387	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.011	0.010	18.909	0.498	0.498	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.002	-0.004	13.410	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.843	0.935	10.847	-21.310	-21.310	0.000	0.000	0.000	0.000
43	A	53	TRP	0	0.008	-0.019	9.238	0.414	0.414	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.021	-0.049	5.094	-1.345	-1.345	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.847	-0.919	1.880	39.820	37.363	10.269	-4.640	-3.171	-0.058
46	A	56	GLU	-1	-0.873	-0.909	5.474	29.071	29.071	0.000	0.000	0.000	0.000
47	A	57	SER	0	-0.021	-0.042	9.002	-1.869	-1.869	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.049	-0.001	12.596	-0.132	-0.132	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.031	-0.007	15.606	-0.723	-0.723	0.000	0.000	0.000	0.000
50	A	60	HIS	1	0.741	0.835	11.210	-24.377	-24.377	0.000	0.000	0.000	0.000
51	A	61	ASN	0	0.037	0.026	14.324	1.404	1.404	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.032	-0.030	15.581	-0.377	-0.377	0.000	0.000	0.000	0.000
53	A	63	TRP	0	-0.038	-0.022	17.795	-0.215	-0.215	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.795	-0.829	16.761	16.601	16.601	0.000	0.000	0.000	0.000
55	A	65	THR	0	0.039	0.005	20.252	-0.754	-0.754	0.000	0.000	0.000	0.000
56	A	66	TYR	0	-0.002	-0.066	20.513	0.527	0.527	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-1.000	-0.981	21.296	11.994	11.994	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.041	-0.052	19.759	0.131	0.131	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.011	0.008	15.953	0.842	0.842	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.045	0.031	16.036	1.023	1.023	0.000	0.000	0.000	0.000
61	A	71	GLN	0	-0.077	-0.036	15.945	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	72	VAL	0	0.019	0.016	12.200	1.404	1.404	0.000	0.000	0.000	0.000
63	A	73	ARG	1	0.844	0.923	5.692	-34.191	-34.191	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.057	0.020	11.153	0.277	0.277	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.022	0.024	12.674	-0.734	-0.734	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.938	0.957	16.177	-14.253	-14.253	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.807	0.893	10.293	-20.798	-20.798	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.054	0.041	16.992	-0.452	-0.452	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.816	-0.887	19.004	12.746	12.746	0.000	0.000	0.000	0.000
70	A	80	ASN	0	-0.059	-0.040	20.353	-0.313	-0.313	0.000	0.000	0.000	0.000
71	A	81	TYR	0	0.033	0.011	20.377	-0.324	-0.324	0.000	0.000	0.000	0.000
72	A	82	CYS	0	-0.024	-0.016	22.253	-0.489	-0.489	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.895	0.953	24.850	-10.512	-10.512	0.000	0.000	0.000	0.000
74	A	84	GLN	0	0.074	0.046	24.805	0.016	0.016	0.000	0.000	0.000	0.000
75	A	85	PHE	0	-0.019	-0.018	23.282	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.029	-0.013	26.601	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.075	-0.034	28.666	-0.303	-0.303	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.876	-0.960	28.618	9.687	9.687	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.828	-0.910	30.711	8.708	8.708	0.000	0.000	0.000	0.000
80	A	90	GLN	0	0.002	-0.034	32.434	-0.458	-0.458	0.000	0.000	0.000	0.000
81	A	91	GLN	0	-0.089	-0.050	33.966	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.052	0.027	35.270	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.764	0.854	33.834	-8.569	-8.569	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.087	-0.035	38.262	-0.167	-0.167	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.871	-0.935	40.061	7.200	7.200	0.000	0.000	0.000	0.000
86	A	96	PRO	0	-0.085	-0.045	42.099	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.106	-0.047	42.955	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	98	VAL	0	0.018	0.032	41.138	0.025	0.025	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.086	-0.069	43.478	-0.214	-0.214	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.000	-0.025	43.239	0.115	0.115	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.937	-0.965	42.146	6.873	6.873	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.802	-0.873	39.472	7.294	7.294	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.029	-0.016	37.986	0.229	0.229	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.926	-0.964	37.587	7.425	7.425	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.009	0.003	35.510	0.179	0.179	0.000	0.000	0.000	0.000
96	A	106	MET	0	-0.011	0.006	33.378	0.187	0.187	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.830	-0.883	32.689	8.697	8.697	0.000	0.000	0.000	0.000
98	A	108	MET	0	-0.015	-0.004	33.149	0.215	0.215	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.976	-0.983	30.554	9.160	9.160	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.853	0.916	27.709	-9.546	-9.546	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.946	-0.974	28.427	8.927	8.927	0.000	0.000	0.000	0.000
102	A	112	ARG	1	0.885	0.923	27.318	-9.808	-9.808	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.800	0.891	21.329	-11.726	-11.726	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.047	-0.026	24.229	0.587	0.587	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.864	-0.929	24.800	10.212	10.212	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.908	-0.947	23.303	11.164	11.164	0.000	0.000	0.000	0.000
107	A	117	PHE	0	-0.010	-0.028	17.510	0.630	0.630	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.882	-0.919	21.063	12.710	12.710	0.000	0.000	0.000	0.000
109	A	119	GLU	-1	-0.789	-0.848	23.567	10.965	10.965	0.000	0.000	0.000	0.000
110	A	120	PHE	0	-0.021	-0.010	17.948	0.286	0.286	0.000	0.000	0.000	0.000
111	A	121	HIS	0	-0.056	-0.023	18.381	1.174	1.174	0.000	0.000	0.000	0.000
112	A	122	VAL	0	0.044	0.024	19.838	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	123	PRO	0	-0.036	-0.021	20.348	0.021	0.021	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.839	-0.899	22.062	11.449	11.449	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.790	0.862	22.668	-12.688	-12.688	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.013	0.020	20.233	0.553	0.553	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.053	-0.026	18.020	-0.755	-0.755	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.784	-0.887	18.907	15.545	15.545	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.083	-0.046	19.217	0.208	0.208	0.000	0.000	0.000	0.000
120	A	130	GLN	0	-0.015	-0.005	16.143	-0.418	-0.418	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.872	0.928	17.375	-14.678	-14.678	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.051	0.040	13.165	0.177	0.177	0.000	0.000	0.000	0.000
123	A	133	SER	0	0.008	-0.011	14.996	-1.491	-1.491	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.041	-0.020	13.167	1.766	1.766	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.910	-0.962	12.130	24.663	24.663	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.902	-0.945	15.699	16.512	16.512	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.023	-0.002	18.633	-1.087	-1.087	0.000	0.000	0.000	0.000
128	A	138	THR	0	-0.050	-0.019	18.593	-0.886	-0.886	0.000	0.000	0.000	0.000
129	A	139	SER	0	0.000	-0.013	17.904	0.739	0.739	0.000	0.000	0.000	0.000
130	A	140	GLN	0	-0.020	0.001	16.304	-1.093	-1.093	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.044	-0.019	17.036	0.583	0.583	0.000	0.000	0.000	0.000
132	A	142	GLN	0	0.020	0.014	12.597	-0.689	-0.689	0.000	0.000	0.000	0.000
133	A	143	TYR	0	0.015	-0.024	16.371	-1.122	-1.122	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.010	0.022	14.121	0.644	0.644	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.006	-0.004	16.116	-1.414	-1.414	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.814	0.917	16.866	-12.755	-12.755	0.000	0.000	0.000	0.000
137	A	147	TRP	0	0.042	0.003	14.520	-1.352	-1.352	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.823	0.891	19.619	-11.468	-11.468	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.862	0.912	21.147	-10.373	-10.373	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.040	0.004	14.940	-0.234	-0.234	0.000	0.000	0.000	0.000
141	A	151	ASN	0	-0.041	-0.014	17.958	-0.191	-0.191	0.000	0.000	0.000	0.000
142	A	152	TYR	0	0.014	-0.026	17.817	-0.334	-0.334	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.875	-0.928	13.652	17.027	17.027	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.823	-0.911	11.771	20.921	20.921	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.034	-0.010	13.258	-0.201	-0.201	0.000	0.000	0.000	0.000
146	A	156	THR	0	0.003	-0.025	10.463	0.945	0.945	0.000	0.000	0.000	0.000
147	A	157	TRP	0	-0.040	-0.017	11.042	-2.051	-2.051	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.697	-0.764	12.123	23.780	23.780	0.000	0.000	0.000	0.000
149	A	159	ASN	0	0.036	0.013	14.488	-1.518	-1.518	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.027	-0.002	16.185	-0.837	-0.837	0.000	0.000	0.000	0.000
151	A	161	THR	0	-0.042	-0.034	19.563	-1.029	-1.029	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.823	-0.904	17.410	16.060	16.060	0.000	0.000	0.000	0.000
153	A	163	ILE	0	0.025	0.007	17.860	-0.695	-0.695	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.038	-0.022	21.352	-0.640	-0.640	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.804	0.896	21.021	-14.903	-14.903	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.013	0.014	20.247	-0.394	-0.394	0.000	0.000	0.000	0.000
157	A	167	ALA	0	0.005	0.003	23.532	-0.351	-0.351	0.000	0.000	0.000	0.000
158	A	168	PRO	0	0.037	0.020	25.513	0.043	0.043	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.821	-0.887	27.949	9.331	9.331	0.000	0.000	0.000	0.000
160	A	170	GLN	0	0.028	-0.013	25.269	-0.397	-0.397	0.000	0.000	0.000	0.000
161	A	171	VAL	0	-0.002	0.015	23.944	0.134	0.134	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.795	0.879	26.496	-9.535	-9.535	0.000	0.000	0.000	0.000
163	A	173	HIS	0	-0.003	0.006	28.522	-0.595	-0.595	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.015	-0.018	23.094	-0.195	-0.195	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.016	-0.007	25.922	-0.315	-0.315	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.820	0.928	29.123	-9.778	-9.778	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)