FMO DATABASE

FMODB ID: ZV7RN

Calculation Name: 3LOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LOI

Chain ID: A

ChEMBL ID:

UniProt ID: Q6WRH7

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	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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1604179.972279
FMO2-HF: Nuclear repulsion	1538884.147711
FMO2-HF: Total energy	-65295.824568
FMO2-MP2: Total energy	-65483.541107

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
-89.138	-81.988	3.108	-3.669	-6.59	0.016

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.989

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	12	VAL	0	0.047	0.029	2.209	-9.066	-4.785	1.750	-2.433	-3.599	0.014
4	A	13	LYS	1	1.002	0.993	2.245	-66.776	-64.521	1.353	-1.077	-2.531	0.002
5	A	14	ARG	1	0.944	0.973	3.891	-35.425	-35.016	0.005	-0.091	-0.323	0.000
6	A	15	LEU	0	0.006	0.011	5.981	-3.635	-3.635	0.000	0.000	0.000	0.000
7	A	16	ILE	0	-0.002	0.004	5.934	-2.564	-2.564	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.019	-0.011	8.106	-2.702	-2.702	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.019	-0.002	9.997	-1.930	-1.930	0.000	0.000	0.000	0.000
10	A	19	TYR	0	-0.015	-0.009	11.771	-2.029	-2.029	0.000	0.000	0.000	0.000
11	A	20	GLU	-1	-0.950	-0.966	12.911	15.599	15.599	0.000	0.000	0.000	0.000
12	A	21	LEU	0	-0.066	-0.022	10.559	-0.956	-0.956	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.008	-0.009	12.810	1.267	1.267	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.022	0.002	12.005	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	24	HIS	0	0.038	0.087	13.779	-1.199	-1.199	0.000	0.000	0.000	0.000
16	A	25	PRO	0	-0.019	-0.013	16.561	0.079	0.079	0.000	0.000	0.000	0.000
17	A	26	ALA	0	-0.051	-0.030	19.529	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	27	SER	0	-0.016	-0.072	17.256	0.010	0.010	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.022	-0.015	14.067	0.186	0.186	0.000	0.000	0.000	0.000
20	A	29	GLY	0	-0.007	0.018	11.395	2.159	2.159	0.000	0.000	0.000	0.000
21	A	30	TRP	0	-0.019	-0.011	8.076	-1.119	-1.119	0.000	0.000	0.000	0.000
22	A	31	PHE	0	-0.017	-0.017	12.224	-0.649	-0.649	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.955	0.966	15.377	-16.475	-16.475	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.888	-0.934	18.121	12.123	12.123	0.000	0.000	0.000	0.000
25	A	34	THR	0	-0.061	-0.033	19.281	-0.266	-0.266	0.000	0.000	0.000	0.000
26	A	35	TYR	0	0.018	0.005	22.200	-0.468	-0.468	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.868	0.917	25.794	-10.655	-10.655	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.035	0.003	29.010	-0.284	-0.284	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.844	-0.922	32.275	9.004	9.004	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.063	-0.027	35.466	-0.248	-0.248	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.018	-0.019	36.381	0.079	0.079	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.030	-0.020	37.808	-0.232	-0.232	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.899	-0.962	39.997	7.281	7.281	0.000	0.000	0.000	0.000
34	A	43	ALA	0	-0.011	-0.008	39.700	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.906	-0.951	41.829	6.925	6.925	0.000	0.000	0.000	0.000
36	A	45	GLY	0	-0.007	-0.003	41.297	0.147	0.147	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.072	-0.042	34.510	0.193	0.193	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.901	-0.946	39.052	7.632	7.632	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.043	0.014	39.653	0.147	0.147	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.935	0.965	39.943	-7.231	-7.231	0.000	0.000	0.000	0.000
41	A	50	ARG	1	0.794	0.910	34.271	-8.685	-8.685	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.001	0.011	32.645	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.027	0.005	33.955	0.096	0.096	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.020	-0.008	28.404	0.042	0.042	0.000	0.000	0.000	0.000
45	A	54	THR	0	0.020	0.017	26.649	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	55	MET	0	-0.029	-0.010	21.944	0.006	0.006	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.014	0.016	18.849	0.039	0.039	0.000	0.000	0.000	0.000
48	A	57	TYR	0	0.025	0.017	14.802	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	58	TYR	0	-0.021	-0.032	14.953	0.404	0.404	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.017	0.001	7.402	0.158	0.158	0.000	0.000	0.000	0.000
51	A	60	MET	0	0.002	0.005	11.091	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	61	GLN	0	0.016	-0.016	3.967	-3.309	-3.104	0.000	-0.068	-0.137	0.000
53	A	62	ALA	0	0.034	0.016	9.029	-2.875	-2.875	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.015	-0.003	10.189	1.724	1.724	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.032	0.015	12.395	-1.272	-1.272	0.000	0.000	0.000	0.000
56	A	65	PRO	0	-0.033	-0.013	14.115	0.342	0.342	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.876	-0.933	16.926	16.710	16.710	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.004	-0.006	18.253	-0.762	-0.762	0.000	0.000	0.000	0.000
59	A	68	PHE	0	0.011	0.009	21.658	-0.163	-0.163	0.000	0.000	0.000	0.000
60	A	69	HIS	1	0.852	0.931	21.833	-14.149	-14.149	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.988	1.002	26.312	-9.555	-9.555	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.036	0.027	27.790	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.878	0.931	30.518	-8.827	-8.827	0.000	0.000	0.000	0.000
64	A	73	SER	0	-0.013	-0.004	31.020	-0.429	-0.429	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.861	-0.932	30.963	9.628	9.628	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.927	-0.969	23.716	13.066	13.066	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.026	-0.016	25.367	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	77	PHE	0	0.021	0.009	19.402	0.495	0.495	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.018	-0.003	20.784	-0.511	-0.511	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.043	-0.015	15.009	0.029	0.029	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.020	0.005	14.671	-0.188	-0.188	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.026	-0.004	10.410	-0.167	-0.167	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.025	0.022	10.748	0.683	0.683	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.006	0.005	11.377	-1.613	-1.613	0.000	0.000	0.000	0.000
75	A	84	SER	0	-0.031	-0.038	13.425	-0.224	-0.224	0.000	0.000	0.000	0.000
76	A	85	MET	0	-0.035	-0.013	15.607	0.773	0.773	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.884	0.958	17.492	-15.779	-15.779	0.000	0.000	0.000	0.000
78	A	87	ILE	0	0.027	0.007	20.420	0.384	0.384	0.000	0.000	0.000	0.000
79	A	88	HIS	0	0.008	0.024	21.801	-1.242	-1.242	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.010	-0.010	25.338	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.013	0.010	28.640	-0.205	-0.205	0.000	0.000	0.000	0.000
82	A	91	HIS	0	-0.008	-0.013	31.654	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	92	PRO	0	-0.019	-0.027	34.622	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.851	-0.890	37.594	8.229	8.229	0.000	0.000	0.000	0.000
85	A	94	GLY	0	0.017	0.014	36.959	-0.144	-0.144	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.062	-0.043	36.408	0.223	0.223	0.000	0.000	0.000	0.000
87	A	96	TYR	0	-0.013	-0.033	26.399	0.157	0.157	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.008	0.001	30.323	-0.309	-0.309	0.000	0.000	0.000	0.000
89	A	98	CYS	0	-0.050	-0.022	24.865	0.477	0.477	0.000	0.000	0.000	0.000
90	A	99	SER	0	0.011	0.015	25.732	-0.372	-0.372	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.003	-0.008	21.034	0.608	0.608	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.003	0.008	18.022	-0.420	-0.420	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.045	-0.010	18.316	1.003	1.003	0.000	0.000	0.000	0.000
94	A	103	ASN	0	0.038	0.017	18.390	-1.300	-1.300	0.000	0.000	0.000	0.000
95	A	104	PRO	0	0.006	0.004	20.296	0.145	0.145	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.059	-0.037	22.117	-0.411	-0.411	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.948	-0.961	17.890	15.284	15.284	0.000	0.000	0.000	0.000
98	A	107	HIS	0	-0.022	0.011	20.060	0.527	0.527	0.000	0.000	0.000	0.000
99	A	108	PRO	0	0.029	0.017	22.115	-0.148	-0.148	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.885	-0.949	23.713	12.536	12.536	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.024	0.015	21.398	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.856	0.914	23.302	-11.764	-11.764	0.000	0.000	0.000	0.000
103	A	112	HIS	0	0.069	0.023	19.519	0.105	0.105	0.000	0.000	0.000	0.000
104	A	113	GLN	0	-0.022	-0.008	22.181	0.106	0.106	0.000	0.000	0.000	0.000
105	A	114	VAL	0	0.017	0.011	23.719	-0.276	-0.276	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.008	0.003	25.442	0.273	0.273	0.000	0.000	0.000	0.000
107	A	116	VAL	0	0.003	-0.003	25.852	-0.230	-0.230	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.005	0.004	28.739	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.982	0.994	31.736	-8.506	-8.506	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.851	0.912	32.680	-8.689	-8.689	0.000	0.000	0.000	0.000
111	A	120	VAL	0	0.024	0.031	29.646	-0.184	-0.184	0.000	0.000	0.000	0.000
112	A	121	TRP	0	-0.020	0.004	28.683	0.419	0.419	0.000	0.000	0.000	0.000
113	A	122	PHE	0	-0.017	-0.018	23.280	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.026	0.016	21.944	0.121	0.121	0.000	0.000	0.000	0.000
115	A	124	GLN	0	-0.005	-0.008	18.057	-1.017	-1.017	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.880	-0.947	16.340	16.618	16.618	0.000	0.000	0.000	0.000
117	A	126	VAL	0	-0.003	-0.010	11.660	-0.757	-0.757	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.855	-0.927	13.851	20.010	20.010	0.000	0.000	0.000	0.000
119	A	128	GLY	0	-0.043	-0.013	10.193	1.069	1.069	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.043	-0.032	6.500	2.715	2.715	0.000	0.000	0.000	0.000
121	A	130	CYS	0	-0.052	-0.005	9.034	-2.508	-2.508	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.000	0.009	10.597	0.960	0.960	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.034	0.009	12.196	-1.225	-1.225	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.017	-0.020	15.976	0.324	0.324	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.024	-0.010	18.866	-0.447	-0.447	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.001	-0.009	21.496	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.021	-0.005	25.132	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	137	ALA	0	0.047	0.022	28.259	-0.108	-0.108	0.000	0.000	0.000	0.000
129	A	138	PRO	0	-0.016	-0.026	31.947	-0.119	-0.119	0.000	0.000	0.000	0.000
130	A	139	GLY	0	-0.001	0.014	30.317	0.246	0.246	0.000	0.000	0.000	0.000
131	A	140	PHE	0	0.011	0.002	26.368	-0.225	-0.225	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.839	-0.922	29.094	9.512	9.512	0.000	0.000	0.000	0.000
133	A	142	PHE	0	-0.003	0.001	26.978	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	LYS	1	0.898	0.957	30.156	-8.581	-8.581	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.847	-0.916	32.000	9.024	9.024	0.000	0.000	0.000	0.000
136	A	145	PHE	0	-0.030	-0.018	24.565	0.143	0.143	0.000	0.000	0.000	0.000
137	A	146	SER	0	-0.046	-0.021	29.356	-0.390	-0.390	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.021	0.006	24.118	0.272	0.272	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.010	0.004	27.103	-0.409	-0.409	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.916	0.967	27.846	-9.679	-9.679	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.950	0.954	25.121	-12.500	-12.500	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.898	-0.963	30.096	9.880	9.880	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.927	-0.977	33.695	8.942	8.942	0.000	0.000	0.000	0.000
144	A	153	LEU	0	0.011	0.005	29.188	-0.181	-0.181	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.031	-0.015	31.183	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.914	0.956	34.434	-8.025	-8.025	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.943	-0.966	36.402	7.967	7.967	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.022	-0.003	33.872	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	158	PRO	0	0.011	0.012	35.025	0.285	0.285	0.000	0.000	0.000	0.000
150	A	159	GLN	0	-0.002	-0.010	36.029	0.076	0.076	0.000	0.000	0.000	0.000
151	A	160	HIS	0	-0.036	-0.018	31.446	0.308	0.308	0.000	0.000	0.000	0.000
152	A	161	ARG	1	1.000	0.993	30.969	-9.513	-9.513	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.906	-0.952	28.584	10.837	10.837	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.002	-0.013	25.223	0.492	0.492	0.000	0.000	0.000	0.000
155	A	164	ILE	0	0.025	0.013	25.693	0.557	0.557	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.083	-0.014	26.483	0.265	0.265	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.925	0.971	20.895	-13.944	-13.944	0.000	0.000	0.000	0.000
158	A	167	CYS	0	-0.017	0.012	21.633	0.945	0.945	0.000	0.000	0.000	0.000
159	A	168	THR	0	0.009	-0.002	22.698	-0.352	-0.352	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.054	0.029	22.042	0.471	0.471	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.043	-0.015	24.105	-0.418	-0.418	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)