FMO DATABASE

FMODB ID: 1NNGZ

Calculation Name: 3ELI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ELI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LN61

Base Structure: X-ray

Registration Date: 2023-09-21

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1411300.889813
FMO2-HF: Nuclear repulsion	1353398.655959
FMO2-HF: Total energy	-57902.233854
FMO2-MP2: Total energy	-58072.615759

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-6.966	1.327	9.305	-7.407	-10.192	-0.033

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.000

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	4	LEU	0	-0.008	0.002	3.821	-0.302	1.378	-0.025	-0.903	-0.752	0.000
4	A	5	ARG	1	0.818	0.886	6.220	-0.127	-0.127	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.028	-0.011	9.881	0.027	0.027	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.807	-0.906	12.931	0.076	0.076	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.859	0.934	15.382	0.071	0.071	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.864	-0.904	20.048	0.009	0.009	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.003	-0.012	21.644	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.028	-0.003	26.479	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.009	-0.008	27.986	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.024	0.016	29.858	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.023	0.015	27.517	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.889	-0.961	27.734	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.015	-0.011	29.349	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.007	-0.002	23.314	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.018	0.008	23.706	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.035	0.018	25.077	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	20	TRP	0	-0.033	-0.031	25.453	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.038	-0.004	20.584	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.024	0.009	21.500	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.796	-0.887	23.945	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.092	0.045	25.859	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.081	-0.039	26.904	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.829	0.904	27.036	0.068	0.068	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.009	0.012	21.129	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.084	-0.052	23.891	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.088	-0.033	25.920	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	TRP	0	-0.073	-0.043	18.253	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.029	-0.022	16.809	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.061	0.012	18.211	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.033	-0.024	16.325	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.761	-0.835	19.095	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.009	-0.007	22.237	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.105	-0.043	18.843	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.033	0.023	23.299	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.060	0.032	23.199	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.048	-0.004	25.075	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.032	-0.009	28.058	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.958	-0.974	30.314	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.092	-0.052	26.877	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	HIS	0	0.020	0.008	24.439	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.866	-0.923	24.171	-0.106	-0.106	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.020	-0.009	20.937	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.810	-0.923	23.218	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.053	-0.017	18.582	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.012	0.007	22.837	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.762	0.873	24.491	0.126	0.126	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.005	-0.013	22.937	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.006	0.008	22.676	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.022	-0.011	21.509	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.019	0.047	15.396	0.021	0.021	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.014	-0.003	19.910	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.025	0.003	19.448	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.003	0.008	19.951	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.023	-0.009	16.580	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.014	-0.019	21.783	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.076	0.040	22.178	0.011	0.011	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.011	-0.017	24.570	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.958	-0.973	26.398	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.016	-0.005	27.582	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.066	-0.026	22.769	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.978	0.984	23.211	0.123	0.123	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.021	0.018	17.675	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.820	0.911	19.110	0.175	0.175	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.003	0.007	14.099	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.029	-0.059	16.339	0.038	0.038	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.026	-0.002	15.631	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.006	-0.008	16.563	0.032	0.032	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.037	0.038	17.311	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.011	-0.011	15.622	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.061	-0.035	17.763	0.013	0.013	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.026	0.020	20.817	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.867	0.948	23.284	0.035	0.035	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.037	-0.010	25.081	0.004	0.004	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.016	0.014	27.468	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	0.003	-0.012	23.850	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.043	0.010	19.637	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.031	0.017	18.640	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.031	0.023	16.231	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.028	-0.015	14.967	0.020	0.020	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.018	0.007	12.924	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.002	-0.001	9.852	0.074	0.074	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.071	0.037	11.164	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	86	TRP	0	-0.009	-0.009	10.290	0.097	0.097	0.000	0.000	0.000	0.000
86	A	87	HIS	0	-0.028	-0.015	14.428	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.884	-0.936	17.766	-0.223	-0.223	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.913	-0.944	19.258	-0.168	-0.168	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.960	-0.995	22.348	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.903	-0.907	21.902	-0.160	-0.160	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.928	0.949	16.304	0.228	0.228	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.808	0.896	14.068	0.302	0.302	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.004	-0.003	13.640	0.020	0.020	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.045	-0.029	8.118	0.014	0.014	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.814	-0.893	9.813	-0.337	-0.337	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.008	0.020	6.551	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.002	-0.015	8.154	0.190	0.190	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.021	0.018	9.612	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.060	-0.021	11.969	0.077	0.077	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.005	0.013	14.470	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.018	-0.027	16.655	0.012	0.012	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.002	0.000	19.329	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.845	-0.885	22.012	0.043	0.043	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.007	-0.023	24.601	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	CYS	0	0.019	0.001	26.516	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.010	0.001	28.562	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.891	0.933	31.664	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.009	0.003	29.798	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.033	0.014	26.406	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.803	0.897	19.369	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.010	-0.002	18.393	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.031	-0.015	14.929	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.014	-0.007	11.519	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.785	-0.884	10.402	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.006	-0.005	7.667	0.029	0.029	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.896	0.948	5.295	0.014	0.011	-0.001	-0.016	0.020	0.000
117	A	118	GLU	-1	-0.914	-0.966	3.342	-0.707	-0.350	0.016	-0.077	-0.296	0.000
118	A	119	LEU	0	-0.061	-0.026	2.217	-0.216	0.818	1.885	-1.233	-1.686	0.002
119	A	120	GLY	0	-0.039	-0.025	2.519	-1.138	-0.282	1.912	-1.095	-1.673	-0.014
120	A	121	ASP	-1	-0.800	-0.925	2.384	-1.561	-0.775	0.808	-0.677	-0.917	-0.001
121	A	122	ASP	-1	-0.912	-0.952	2.468	-2.531	0.238	3.072	-2.337	-3.504	-0.021
122	A	123	GLU	-1	-0.978	-0.991	3.528	-0.122	-0.109	0.015	0.066	-0.094	0.000
123	A	124	MET	0	0.010	-0.002	4.816	0.102	0.102	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.009	0.010	2.245	-1.500	-0.759	1.623	-1.093	-1.271	0.001
125	A	126	LEU	0	0.017	0.022	4.282	0.292	0.352	0.000	-0.042	-0.019	0.000
126	A	127	ARG	1	0.949	0.985	7.281	0.541	0.541	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.017	-0.019	7.075	0.180	0.180	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.909	-0.926	7.908	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.909	-0.970	9.697	-0.171	-0.171	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.017	0.001	12.162	0.048	0.048	0.000	0.000	0.000	0.000
131	A	132	TRP	0	0.013	-0.021	9.979	0.116	0.116	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.037	-0.021	13.424	0.064	0.064	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.072	-0.062	15.436	0.028	0.028	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.019	-0.004	16.942	0.016	0.016	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.035	-0.002	15.785	0.022	0.022	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.818	0.899	18.927	0.123	0.123	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.865	0.932	21.993	0.110	0.110	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.087	0.067	21.132	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.009	-0.008	23.324	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.063	-0.033	25.068	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.825	-0.921	27.030	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.026	-0.008	25.660	0.006	0.006	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.044	-0.022	29.208	0.006	0.006	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.043	-0.027	31.200	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.902	-0.944	32.366	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	147	HIS	1	0.744	0.895	33.420	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)