FMO DATABASE

FMODB ID: 149MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1801374.9723
FMO2-HF: Nuclear repulsion	1733333.817833
FMO2-HF: Total energy	-68041.154467
FMO2-MP2: Total energy	-68238.364716

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.
0.076	1.48	-0.012	-0.642	-0.75	0.002

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 : 0.023 / q_NPA : -0.003

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	0.040	0.015	3.865	-0.593	0.649	-0.010	-0.634	-0.599	0.002
4	A	3	LYS	1	0.855	0.922	4.540	-1.546	-1.459	-0.001	-0.005	-0.080	0.000
5	A	4	ARG	1	0.987	0.997	7.811	-1.457	-1.457	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.039	0.015	10.898	0.138	0.138	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.090	0.051	12.479	0.034	0.034	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.067	-0.026	5.376	1.545	1.620	-0.001	-0.003	-0.071	0.000
9	A	8	MET	0	-0.002	0.006	9.708	0.050	0.050	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.009	-0.017	10.610	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	10	HIS	1	0.790	0.888	11.441	-0.675	-0.675	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.775	-0.887	6.874	1.556	1.556	0.000	0.000	0.000	0.000
13	A	12	PHE	0	-0.009	-0.003	10.491	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.008	0.017	13.262	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.020	-0.005	11.860	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.940	-0.948	12.367	0.070	0.070	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.008	0.005	13.860	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.032	-0.005	16.546	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.777	-0.858	18.441	0.085	0.085	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.896	-0.953	20.747	0.092	0.092	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.884	-0.944	23.231	0.063	0.063	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.060	-0.040	22.183	0.003	0.003	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.009	0.012	24.205	0.008	0.008	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.011	-0.012	21.021	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.005	-0.002	24.105	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.771	-0.873	22.739	0.241	0.241	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.003	-0.010	24.363	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.060	-0.019	24.001	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	MET	0	0.008	0.041	24.700	0.015	0.015	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.060	0.030	24.427	0.019	0.019	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.077	-0.051	21.330	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	GLY	0	0.119	0.063	23.011	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.049	-0.026	18.001	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.812	-0.877	17.448	0.445	0.445	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.049	-0.011	18.580	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.008	0.000	19.026	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	36	PHE	0	-0.037	-0.029	10.852	0.033	0.033	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.032	0.003	16.300	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.050	0.048	18.032	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.031	-0.001	17.394	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.082	-0.040	13.272	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.026	-0.019	17.644	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.807	0.907	21.259	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.819	0.891	24.974	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.008	0.016	21.739	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.014	-0.031	24.973	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.007	-0.008	25.813	0.013	0.013	0.000	0.000	0.000	0.000
48	A	47	PHE	0	0.018	0.018	27.468	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.791	-0.903	28.840	0.154	0.154	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.005	0.003	31.209	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.068	-0.045	30.595	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.861	-0.933	33.096	0.100	0.100	0.000	0.000	0.000	0.000
53	A	52	GLN	0	-0.032	-0.028	32.245	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.018	0.004	28.920	0.007	0.007	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.078	0.040	28.902	0.011	0.011	0.000	0.000	0.000	0.000
56	A	55	GLY	0	0.031	0.036	30.397	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.818	0.901	25.807	-0.163	-0.163	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.035	0.006	24.642	0.018	0.018	0.000	0.000	0.000	0.000
59	A	58	SER	0	0.024	-0.009	26.200	0.005	0.005	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.055	-0.030	25.900	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.780	0.867	18.983	-0.287	-0.287	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.014	0.009	22.866	0.012	0.012	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.016	0.006	24.919	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.893	-0.922	25.319	0.131	0.131	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.098	-0.047	19.522	0.012	0.012	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.014	0.000	22.670	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.071	-0.030	20.072	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.879	-0.954	24.332	0.107	0.107	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.118	-0.046	22.379	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.033	-0.035	24.434	0.010	0.010	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.839	-0.918	27.231	0.081	0.081	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.023	-0.012	26.605	0.006	0.006	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.015	-0.007	30.209	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.040	-0.019	32.506	0.006	0.006	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.791	-0.864	34.192	0.073	0.073	0.000	0.000	0.000	0.000
76	A	75	GLY	0	-0.004	0.000	33.763	0.008	0.008	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.033	-0.030	29.622	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.840	-0.937	32.250	0.089	0.089	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.036	-0.019	34.982	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.007	0.012	29.888	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.847	-0.909	33.543	0.068	0.068	0.000	0.000	0.000	0.000
82	A	81	HIS	0	-0.092	-0.055	35.549	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.093	-0.069	33.917	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.012	-0.002	30.163	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.818	0.898	33.093	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.831	-0.889	30.819	0.082	0.082	0.000	0.000	0.000	0.000
87	A	86	PRO	0	-0.021	-0.014	29.527	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.011	0.004	24.927	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.796	0.885	21.008	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.004	-0.004	19.568	0.006	0.006	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.036	0.016	21.293	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.023	-0.009	17.641	0.020	0.020	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.066	0.027	21.540	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	93	ASN	0	-0.009	-0.008	20.537	0.030	0.030	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.067	0.037	23.303	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.053	-0.026	25.420	0.012	0.012	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.998	0.994	34.244	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	108	PRO	0	0.034	0.007	33.791	0.003	0.003	0.000	0.000	0.000	0.000
99	A	109	HIS	0	0.025	0.014	34.351	0.002	0.002	0.000	0.000	0.000	0.000
100	A	110	THR	0	0.026	0.026	34.294	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	THR	0	0.019	0.008	29.318	0.006	0.006	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.008	-0.012	30.903	0.004	0.004	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.913	-0.947	32.624	0.068	0.068	0.000	0.000	0.000	0.000
104	A	114	ALA	0	-0.002	-0.005	30.285	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.009	-0.011	27.035	0.004	0.004	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.842	-0.891	29.255	0.064	0.064	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.802	0.896	31.884	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	118	ILE	0	0.025	0.015	25.587	0.000	0.000	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.005	0.003	25.969	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	120	ASP	-1	-0.834	-0.913	28.999	0.060	0.060	0.000	0.000	0.000	0.000
111	A	121	ARG	1	0.758	0.857	30.710	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.041	0.005	24.273	0.000	0.000	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.803	-0.893	25.562	0.078	0.078	0.000	0.000	0.000	0.000
114	A	124	VAL	0	-0.032	-0.021	26.216	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	GLY	0	-0.012	-0.002	22.711	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	126	GLY	0	0.010	0.014	21.356	0.012	0.012	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.669	0.787	14.764	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	128	LEU	0	0.001	0.001	21.189	0.007	0.007	0.000	0.000	0.000	0.000
119	A	129	ALA	0	-0.028	-0.009	17.535	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	ILE	0	0.034	0.002	19.400	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	131	MET	0	-0.008	0.011	16.774	0.021	0.021	0.000	0.000	0.000	0.000
122	A	132	ILE	0	-0.004	0.004	20.131	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.027	-0.032	19.685	0.024	0.024	0.000	0.000	0.000	0.000
124	A	134	TYR	0	-0.038	-0.036	23.749	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.062	0.023	25.767	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	136	HIS	0	-0.041	-0.033	23.664	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.857	-0.878	28.331	0.082	0.082	0.000	0.000	0.000	0.000
128	A	138	GLY	0	-0.043	-0.017	29.413	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.021	0.006	31.945	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.872	-0.940	30.823	0.100	0.100	0.000	0.000	0.000	0.000
131	A	141	MET	0	0.025	0.011	32.120	0.002	0.002	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.886	-0.933	30.058	0.113	0.113	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.776	0.860	27.259	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	144	ASP	-1	-0.856	-0.926	28.965	0.076	0.076	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.016	0.012	31.261	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	146	VAL	0	0.003	0.001	26.778	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.016	-0.008	25.249	0.001	0.001	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.962	-0.988	28.304	0.048	0.048	0.000	0.000	0.000	0.000
139	A	149	TYR	0	-0.095	-0.079	29.400	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	150	VAL	0	-0.005	-0.014	24.691	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	151	ILE	0	-0.063	-0.033	27.927	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	152	GLY	0	-0.022	0.002	29.398	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	153	LEU	0	-0.034	0.000	26.918	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	154	ASP	-1	-0.775	-0.861	30.470	0.025	0.025	0.000	0.000	0.000	0.000
145	A	155	GLN	0	0.048	0.019	28.146	0.002	0.002	0.000	0.000	0.000	0.000
146	A	156	ARG	1	0.766	0.855	28.307	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	157	VAL	0	-0.040	-0.017	30.098	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.043	0.011	26.116	0.005	0.005	0.000	0.000	0.000	0.000
149	A	159	THR	0	0.013	0.022	21.003	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.031	0.007	22.523	0.013	0.013	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.040	-0.014	17.818	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	162	LEU	0	0.016	0.011	19.465	0.019	0.019	0.000	0.000	0.000	0.000
153	A	163	TYR	0	-0.055	-0.053	10.395	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	164	GLN	0	0.041	0.011	16.373	0.030	0.030	0.000	0.000	0.000	0.000
155	A	165	PRO	0	-0.036	-0.022	15.173	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.032	0.017	16.962	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.028	-0.013	17.106	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	168	GLN	0	-0.056	-0.020	17.603	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	169	ILE	0	0.025	0.009	20.610	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	170	ASN	0	-0.043	-0.011	23.180	0.010	0.010	0.000	0.000	0.000	0.000
161	A	171	THR	0	0.028	-0.033	22.528	0.016	0.016	0.000	0.000	0.000	0.000
162	A	172	PRO	0	-0.051	-0.006	18.613	0.011	0.011	0.000	0.000	0.000	0.000
163	A	173	PRO	0	0.015	-0.009	18.262	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.057	-0.032	17.812	0.016	0.016	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.027	-0.008	14.444	0.023	0.023	0.000	0.000	0.000	0.000
166	A	176	VAL	0	0.019	0.017	18.085	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	177	MET	0	-0.062	-0.024	13.763	0.033	0.033	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.035	0.019	18.889	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.822	-0.906	19.342	0.092	0.092	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.786	0.911	22.332	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.008	-0.004	24.268	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	182	GLN	0	-0.085	-0.042	26.840	-0.004	-0.004	0.000	0.000	0.000	0.000

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