FMO DATABASE

FMODB ID: YYR42

Calculation Name: 3MTI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MTI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M2Z6

Base Structure: X-ray

Registration Date: 2023-03-14

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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1794180.872421
FMO2-HF: Nuclear repulsion	1726140.822156
FMO2-HF: Total energy	-68040.050265
FMO2-MP2: Total energy	-68237.255811

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
1.016	2.371	-0.009	-0.6	-0.745	0.003

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.002

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	2	ILE	0	0.037	0.018	3.846	-0.819	0.379	-0.007	-0.592	-0.599	0.003
4	A	3	LYS	1	0.964	0.984	4.699	-0.442	-0.358	-0.001	-0.006	-0.076	0.000
5	A	4	ARG	1	1.008	1.016	7.745	-1.146	-1.146	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.070	0.031	10.873	0.134	0.134	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.072	0.041	12.411	0.034	0.034	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.079	-0.038	5.415	1.456	1.529	-0.001	-0.002	-0.070	0.000
9	A	8	MET	0	-0.001	0.002	9.456	0.095	0.095	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.005	0.000	10.530	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	10	HIS	1	0.825	0.891	11.383	-0.687	-0.687	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.825	-0.927	7.059	1.467	1.467	0.000	0.000	0.000	0.000
13	A	12	PHE	0	-0.038	-0.013	10.694	-0.102	-0.102	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.014	0.009	13.404	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.024	-0.003	12.185	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.940	-0.941	12.840	0.105	0.105	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.010	0.004	14.346	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.063	-0.023	16.859	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.800	-0.900	18.420	0.095	0.095	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.924	-0.973	20.611	0.097	0.097	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.911	-0.964	23.055	0.072	0.072	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.109	-0.043	22.248	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.018	0.010	24.359	0.006	0.006	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.022	-0.003	20.983	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.005	-0.008	24.129	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.818	-0.912	23.055	0.234	0.234	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.019	0.008	24.671	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.024	-0.008	24.442	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	28	MET	0	0.018	0.039	24.850	0.016	0.016	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.041	0.014	24.546	0.019	0.019	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.082	-0.060	21.609	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.124	0.072	23.041	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.065	-0.017	17.790	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.778	-0.869	17.701	0.418	0.418	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.033	-0.004	18.833	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.021	-0.013	18.956	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	36	PHE	0	-0.095	-0.040	11.518	0.023	0.023	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.033	-0.001	16.438	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.038	0.030	18.125	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.016	-0.009	18.001	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.070	-0.035	13.533	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.040	-0.011	17.980	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.964	0.999	21.487	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.836	0.913	25.068	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.005	0.024	22.213	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.044	-0.039	25.390	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.004	0.000	26.033	0.011	0.011	0.000	0.000	0.000	0.000
48	A	47	PHE	0	0.012	0.017	27.680	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.820	-0.926	29.095	0.148	0.148	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.022	0.021	31.377	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.072	-0.038	31.701	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.859	-0.926	33.314	0.095	0.095	0.000	0.000	0.000	0.000
53	A	52	GLN	0	-0.010	-0.022	32.738	0.001	0.001	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.013	0.003	29.093	0.006	0.006	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.086	0.040	29.155	0.011	0.011	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.014	0.034	30.657	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.797	0.896	25.659	-0.159	-0.159	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.045	0.000	24.974	0.014	0.014	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.015	-0.002	26.588	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.010	-0.006	26.305	0.006	0.006	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.803	0.871	19.162	-0.269	-0.269	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.000	0.002	23.033	0.009	0.009	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.074	0.028	25.043	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.941	-0.950	25.327	0.128	0.128	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.123	-0.065	19.427	0.007	0.007	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.025	-0.002	22.919	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.080	-0.032	20.207	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.904	-0.968	24.732	0.101	0.101	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.088	-0.025	23.037	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.002	-0.019	24.732	0.006	0.006	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.886	-0.950	27.518	0.080	0.080	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.043	-0.020	27.286	0.007	0.007	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.004	-0.003	30.787	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.039	-0.020	32.879	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.785	-0.852	34.586	0.069	0.069	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.031	-0.005	34.287	0.007	0.007	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.031	-0.031	30.048	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.864	-0.945	32.800	0.084	0.084	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.037	-0.009	35.381	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.023	0.012	30.596	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.919	-0.972	34.023	0.067	0.067	0.000	0.000	0.000	0.000
82	A	81	HIS	0	-0.097	-0.048	36.124	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.107	-0.120	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.020	0.010	30.360	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.873	0.923	33.517	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.882	-0.904	31.024	0.081	0.081	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.012	0.006	29.829	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.005	0.007	25.388	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.823	0.924	21.754	-0.111	-0.111	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.021	0.000	19.937	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.027	0.017	21.855	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.026	-0.006	18.052	0.019	0.019	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.040	0.009	21.748	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	93	ASN	0	-0.047	-0.040	20.692	0.026	0.026	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.057	0.028	23.691	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.024	-0.015	25.234	0.007	0.007	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.968	0.976	35.011	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	108	PRO	0	0.052	0.011	34.274	0.003	0.003	0.000	0.000	0.000	0.000
99	A	109	HIS	0	0.027	0.012	34.975	0.002	0.002	0.000	0.000	0.000	0.000
100	A	110	THR	0	0.064	0.038	34.919	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	THR	0	-0.013	0.002	29.841	0.004	0.004	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.018	-0.018	31.529	0.004	0.004	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.886	-0.932	33.097	0.067	0.067	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.000	0.002	30.938	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.015	-0.011	27.320	0.005	0.005	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.894	-0.941	29.727	0.062	0.062	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.847	0.926	32.379	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	118	ILE	0	0.018	0.006	26.226	0.000	0.000	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.009	-0.001	26.293	0.001	0.001	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.904	-0.954	29.151	0.060	0.060	0.000	0.000	0.000	0.000
111	A	121	ARG	1	0.838	0.911	31.222	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.063	-0.008	24.685	0.001	0.001	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.867	-0.928	26.302	0.080	0.080	0.000	0.000	0.000	0.000
114	A	124	VAL	0	-0.029	-0.023	26.551	0.004	0.004	0.000	0.000	0.000	0.000
115	A	125	GLY	0	-0.024	-0.013	23.277	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.005	0.009	21.786	0.012	0.012	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.707	0.810	14.742	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	128	LEU	0	0.012	0.018	21.257	0.008	0.008	0.000	0.000	0.000	0.000
119	A	129	ALA	0	-0.034	-0.008	17.606	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	ILE	0	0.029	0.002	19.543	0.001	0.001	0.000	0.000	0.000	0.000
121	A	131	MET	0	-0.022	0.005	16.912	0.021	0.021	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.022	0.018	20.356	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.018	-0.022	19.395	0.018	0.018	0.000	0.000	0.000	0.000
124	A	134	TYR	0	-0.070	-0.066	23.887	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.051	0.030	25.845	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	136	HIS	0	-0.054	-0.035	23.544	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.902	-0.923	28.476	0.069	0.069	0.000	0.000	0.000	0.000
128	A	138	GLY	0	-0.014	-0.007	29.605	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.033	0.000	31.708	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.908	-0.975	31.380	0.086	0.086	0.000	0.000	0.000	0.000
131	A	141	MET	0	0.045	0.025	32.754	0.000	0.000	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.870	-0.937	29.962	0.109	0.109	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.816	0.891	27.596	-0.107	-0.107	0.000	0.000	0.000	0.000
134	A	144	ASP	-1	-0.877	-0.937	29.206	0.068	0.068	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.021	0.017	31.653	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	146	VAL	0	-0.012	-0.009	26.999	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.003	-0.011	24.853	0.001	0.001	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.959	-0.974	28.558	0.047	0.047	0.000	0.000	0.000	0.000
139	A	149	TYR	0	-0.047	-0.017	29.579	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	150	VAL	0	-0.013	-0.015	24.897	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	ILE	0	-0.071	-0.035	27.845	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	152	GLY	0	-0.017	-0.004	29.337	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	153	LEU	0	-0.052	-0.007	27.492	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.759	-0.877	30.735	0.027	0.027	0.000	0.000	0.000	0.000
145	A	155	GLN	0	0.035	0.022	28.367	0.004	0.004	0.000	0.000	0.000	0.000
146	A	156	ARG	1	0.752	0.861	28.439	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.020	-0.009	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.058	0.023	25.837	0.006	0.006	0.000	0.000	0.000	0.000
149	A	159	THR	0	0.008	0.012	21.521	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.036	0.015	22.551	0.013	0.013	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.051	-0.018	18.111	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	162	LEU	0	0.006	0.016	19.615	0.020	0.020	0.000	0.000	0.000	0.000
153	A	163	TYR	0	-0.055	-0.057	10.174	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	164	GLN	0	0.025	-0.002	16.409	0.027	0.027	0.000	0.000	0.000	0.000
155	A	165	PRO	0	-0.043	-0.018	15.560	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.033	0.018	17.175	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.017	-0.011	17.305	0.015	0.015	0.000	0.000	0.000	0.000
158	A	168	GLN	0	-0.040	-0.012	17.152	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	169	ILE	0	0.023	0.012	20.504	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	170	ASN	0	-0.029	-0.012	22.978	0.010	0.010	0.000	0.000	0.000	0.000
161	A	171	THR	0	0.054	0.025	22.496	0.006	0.006	0.000	0.000	0.000	0.000
162	A	172	PRO	0	-0.027	-0.011	18.653	0.011	0.011	0.000	0.000	0.000	0.000
163	A	173	PRO	0	0.013	-0.004	18.404	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.039	-0.014	17.879	0.016	0.016	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.039	-0.016	14.371	0.017	0.017	0.000	0.000	0.000	0.000
166	A	176	VAL	0	0.017	0.016	18.063	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	177	MET	0	-0.056	-0.022	13.792	0.029	0.029	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.035	0.009	18.896	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.829	-0.904	19.461	0.103	0.103	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.812	0.911	22.346	-0.083	-0.083	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.008	-0.001	24.178	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	182	GLN	0	-0.060	-0.019	27.018	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)