FMO DATABASE

FMODB ID: VQJ91

Calculation Name: 3MTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MTK

Chain ID: A

ChEMBL ID:

UniProt ID: A4XHQ4

Base Structure: X-ray

Registration Date: 2023-09-23

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1797671.427262
FMO2-HF: Nuclear repulsion	1730170.272983
FMO2-HF: Total energy	-67501.154279
FMO2-MP2: Total energy	-67698.301954

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:186:LYS)

Summations of interaction energy for fragment #1(A:186:LYS)

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.
-107.849	-107.995	20.824	-10.719	-9.959	-0.107

Interaction energy analysis for fragmet #1(A:186:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.959

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	188	GLU	-1	-0.848	-0.916	1.639	-118.843	-120.922	20.355	-10.228	-8.048	-0.104
4	A	189	PHE	0	-0.009	-0.001	2.525	3.445	5.003	0.467	-0.408	-1.617	-0.003
5	A	190	LEU	0	0.059	0.024	4.008	5.235	5.610	0.002	-0.083	-0.294	0.000
6	A	191	ALA	0	0.008	0.020	6.272	4.199	4.199	0.000	0.000	0.000	0.000
7	A	192	PHE	0	-0.058	-0.029	6.569	4.133	4.133	0.000	0.000	0.000	0.000
8	A	193	TYR	0	-0.002	0.017	6.642	3.142	3.142	0.000	0.000	0.000	0.000
9	A	194	ASP	-1	-0.836	-0.920	9.187	-19.207	-19.207	0.000	0.000	0.000	0.000
10	A	195	GLU	-1	-0.926	-0.968	6.880	-27.159	-27.159	0.000	0.000	0.000	0.000
11	A	196	LEU	0	-0.002	0.029	9.513	0.156	0.156	0.000	0.000	0.000	0.000
12	A	197	THR	0	0.012	-0.006	12.840	1.028	1.028	0.000	0.000	0.000	0.000
13	A	198	GLY	0	-0.010	0.014	10.151	0.406	0.406	0.000	0.000	0.000	0.000
14	A	199	LEU	0	-0.031	-0.010	11.014	-1.274	-1.274	0.000	0.000	0.000	0.000
15	A	200	PRO	0	-0.033	-0.012	11.255	-1.420	-1.420	0.000	0.000	0.000	0.000
16	A	201	ASN	0	0.049	0.005	10.456	2.726	2.726	0.000	0.000	0.000	0.000
17	A	202	LYS	1	0.965	0.975	13.317	15.472	15.472	0.000	0.000	0.000	0.000
18	A	203	ASN	0	-0.015	-0.010	11.677	2.316	2.316	0.000	0.000	0.000	0.000
19	A	204	SER	0	-0.044	-0.035	10.996	-0.619	-0.619	0.000	0.000	0.000	0.000
20	A	205	LEU	0	0.007	0.019	13.370	0.592	0.592	0.000	0.000	0.000	0.000
21	A	206	ILE	0	0.025	0.008	16.961	0.804	0.804	0.000	0.000	0.000	0.000
22	A	207	ARG	1	0.870	0.938	8.363	31.204	31.204	0.000	0.000	0.000	0.000
23	A	208	TRP	0	0.058	0.007	11.875	0.200	0.200	0.000	0.000	0.000	0.000
24	A	209	LEU	0	-0.006	0.003	17.326	0.838	0.838	0.000	0.000	0.000	0.000
25	A	210	ASN	0	0.008	-0.003	18.822	1.383	1.383	0.000	0.000	0.000	0.000
26	A	211	LEU	0	-0.002	0.014	16.566	0.480	0.480	0.000	0.000	0.000	0.000
27	A	212	LYS	1	0.830	0.902	19.918	13.099	13.099	0.000	0.000	0.000	0.000
28	A	213	VAL	0	0.019	-0.009	22.579	0.479	0.479	0.000	0.000	0.000	0.000
29	A	214	SER	0	-0.043	-0.015	22.824	0.447	0.447	0.000	0.000	0.000	0.000
30	A	215	GLN	0	-0.050	-0.005	23.506	0.388	0.388	0.000	0.000	0.000	0.000
31	A	216	MET	0	-0.016	-0.018	26.896	0.067	0.067	0.000	0.000	0.000	0.000
32	A	217	ASP	-1	-0.828	-0.899	30.182	-9.291	-9.291	0.000	0.000	0.000	0.000
33	A	218	CYS	0	-0.081	-0.020	27.616	-0.502	-0.502	0.000	0.000	0.000	0.000
34	A	219	ILE	0	0.012	-0.016	29.360	0.074	0.074	0.000	0.000	0.000	0.000
35	A	220	ASP	-1	-0.782	-0.879	30.730	-9.468	-9.468	0.000	0.000	0.000	0.000
36	A	221	THR	0	-0.048	-0.016	25.593	-0.401	-0.401	0.000	0.000	0.000	0.000
37	A	222	TYR	0	-0.023	-0.032	27.839	0.200	0.200	0.000	0.000	0.000	0.000
38	A	223	LEU	0	-0.046	-0.016	23.209	-0.644	-0.644	0.000	0.000	0.000	0.000
39	A	224	ILE	0	0.033	0.005	25.295	0.529	0.529	0.000	0.000	0.000	0.000
40	A	225	PHE	0	-0.014	-0.021	23.096	-0.841	-0.841	0.000	0.000	0.000	0.000
41	A	226	LEU	0	0.054	0.017	24.475	0.464	0.464	0.000	0.000	0.000	0.000
42	A	227	GLU	-1	-0.803	-0.879	24.862	-11.239	-11.239	0.000	0.000	0.000	0.000
43	A	228	VAL	0	0.019	0.007	24.403	0.427	0.427	0.000	0.000	0.000	0.000
44	A	229	ARG	1	0.841	0.915	27.124	9.013	9.013	0.000	0.000	0.000	0.000
45	A	230	ASP	-1	-0.799	-0.898	30.226	-8.904	-8.904	0.000	0.000	0.000	0.000
46	A	231	LEU	0	0.023	0.026	23.016	0.183	0.183	0.000	0.000	0.000	0.000
47	A	232	GLU	-1	-0.840	-0.918	27.110	-9.736	-9.736	0.000	0.000	0.000	0.000
48	A	233	LYS	1	0.813	0.878	28.057	9.143	9.143	0.000	0.000	0.000	0.000
49	A	234	LEU	0	0.018	0.027	28.252	0.184	0.184	0.000	0.000	0.000	0.000
50	A	235	ASN	0	0.006	0.003	24.050	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	236	VAL	0	-0.040	-0.015	27.148	0.044	0.044	0.000	0.000	0.000	0.000
52	A	237	THR	0	-0.080	-0.042	30.527	0.268	0.268	0.000	0.000	0.000	0.000
53	A	238	TYR	0	-0.028	-0.027	28.232	0.193	0.193	0.000	0.000	0.000	0.000
54	A	239	GLY	0	0.038	0.037	26.891	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	240	TYR	0	0.004	-0.023	21.579	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	241	ASP	-1	-0.862	-0.925	20.781	-12.046	-12.046	0.000	0.000	0.000	0.000
57	A	242	LEU	0	-0.042	-0.008	21.621	-0.302	-0.302	0.000	0.000	0.000	0.000
58	A	243	VAL	0	0.014	-0.009	23.419	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	244	ASP	-1	-0.868	-0.932	18.199	-14.189	-14.189	0.000	0.000	0.000	0.000
60	A	245	GLU	-1	-0.802	-0.922	19.460	-13.689	-13.689	0.000	0.000	0.000	0.000
61	A	246	LEU	0	-0.039	-0.006	20.730	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	247	ILE	0	0.019	0.003	18.499	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	248	ILE	0	0.011	0.008	16.129	-0.353	-0.353	0.000	0.000	0.000	0.000
64	A	249	HIS	0	-0.132	-0.070	19.314	0.210	0.210	0.000	0.000	0.000	0.000
65	A	250	ILE	0	-0.006	0.001	22.901	0.133	0.133	0.000	0.000	0.000	0.000
66	A	251	SER	0	-0.030	-0.032	17.579	0.207	0.207	0.000	0.000	0.000	0.000
67	A	252	LYS	1	0.833	0.922	18.918	13.743	13.743	0.000	0.000	0.000	0.000
68	A	253	ARG	1	0.831	0.899	21.150	10.500	10.500	0.000	0.000	0.000	0.000
69	A	254	ILE	0	0.024	-0.002	21.883	0.130	0.130	0.000	0.000	0.000	0.000
70	A	255	LYS	1	0.908	0.940	17.101	15.956	15.956	0.000	0.000	0.000	0.000
71	A	256	ASP	-1	-0.980	-0.971	21.172	-12.099	-12.099	0.000	0.000	0.000	0.000
72	A	257	ILE	0	-0.004	0.005	24.087	0.106	0.106	0.000	0.000	0.000	0.000
73	A	258	ALA	0	-0.013	0.001	23.286	0.314	0.314	0.000	0.000	0.000	0.000
74	A	259	GLY	0	0.026	0.022	24.742	0.210	0.210	0.000	0.000	0.000	0.000
75	A	260	GLU	-1	-0.937	-0.980	21.225	-14.699	-14.699	0.000	0.000	0.000	0.000
76	A	261	GLY	0	-0.071	-0.025	21.122	-0.500	-0.500	0.000	0.000	0.000	0.000
77	A	262	ASN	0	-0.041	-0.028	22.586	0.376	0.376	0.000	0.000	0.000	0.000
78	A	263	LYS	1	0.891	0.958	14.020	19.916	19.916	0.000	0.000	0.000	0.000
79	A	264	ALA	0	0.064	0.030	18.405	0.735	0.735	0.000	0.000	0.000	0.000
80	A	265	PHE	0	-0.036	-0.028	15.527	-1.359	-1.359	0.000	0.000	0.000	0.000
81	A	266	LYS	1	0.875	0.961	15.265	16.514	16.514	0.000	0.000	0.000	0.000
82	A	267	ILE	0	-0.064	-0.046	16.049	-1.033	-1.033	0.000	0.000	0.000	0.000
83	A	268	GLY	0	0.020	0.002	18.505	0.314	0.314	0.000	0.000	0.000	0.000
84	A	269	PHE	0	0.027	0.010	19.030	-0.524	-0.524	0.000	0.000	0.000	0.000
85	A	270	ASP	-1	-0.798	-0.902	20.212	-12.428	-12.428	0.000	0.000	0.000	0.000
86	A	271	ARG	1	0.735	0.870	22.117	11.905	11.905	0.000	0.000	0.000	0.000
87	A	272	PHE	0	0.011	-0.005	18.746	-1.044	-1.044	0.000	0.000	0.000	0.000
88	A	273	ALA	0	-0.014	-0.015	20.454	0.549	0.549	0.000	0.000	0.000	0.000
89	A	274	ILE	0	0.003	0.002	20.849	-0.708	-0.708	0.000	0.000	0.000	0.000
90	A	275	ILE	0	-0.035	-0.011	20.382	0.208	0.208	0.000	0.000	0.000	0.000
91	A	276	CYS	0	0.007	0.001	22.977	-0.336	-0.336	0.000	0.000	0.000	0.000
92	A	277	LYS	1	0.958	0.992	25.395	12.491	12.491	0.000	0.000	0.000	0.000
93	A	278	SER	0	-0.047	-0.040	28.493	0.032	0.032	0.000	0.000	0.000	0.000
94	A	279	GLU	-1	-0.898	-0.941	31.995	-8.804	-8.804	0.000	0.000	0.000	0.000
95	A	280	ASN	0	0.028	0.026	35.362	0.159	0.159	0.000	0.000	0.000	0.000
96	A	281	ILE	0	0.026	0.009	31.195	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	282	SER	0	0.047	0.023	33.678	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	283	ASP	-1	-0.845	-0.900	36.019	-8.853	-8.853	0.000	0.000	0.000	0.000
99	A	284	PHE	0	-0.031	-0.020	26.808	-0.181	-0.181	0.000	0.000	0.000	0.000
100	A	285	ILE	0	0.004	-0.006	30.885	-0.279	-0.279	0.000	0.000	0.000	0.000
101	A	286	GLU	-1	-0.832	-0.886	32.599	-8.239	-8.239	0.000	0.000	0.000	0.000
102	A	287	ARG	1	0.842	0.924	31.853	9.681	9.681	0.000	0.000	0.000	0.000
103	A	288	MET	0	0.024	0.018	27.382	-0.248	-0.248	0.000	0.000	0.000	0.000
104	A	289	LEU	0	-0.008	-0.002	30.749	-0.169	-0.169	0.000	0.000	0.000	0.000
105	A	290	SER	0	-0.036	-0.026	32.419	0.082	0.082	0.000	0.000	0.000	0.000
106	A	291	GLN	0	0.013	-0.006	30.843	0.002	0.002	0.000	0.000	0.000	0.000
107	A	292	LEU	0	-0.035	-0.010	26.417	-0.144	-0.144	0.000	0.000	0.000	0.000
108	A	293	LEU	0	0.055	0.042	30.237	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	294	LEU	0	-0.013	0.009	32.894	0.335	0.335	0.000	0.000	0.000	0.000
110	A	295	PRO	0	-0.047	-0.011	32.027	-0.229	-0.229	0.000	0.000	0.000	0.000
111	A	296	TYR	0	0.014	0.005	26.514	-0.394	-0.394	0.000	0.000	0.000	0.000
112	A	297	ASN	0	0.003	-0.007	28.803	0.322	0.322	0.000	0.000	0.000	0.000
113	A	298	VAL	0	0.037	0.031	24.432	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	299	ASN	0	0.014	0.002	25.995	0.082	0.082	0.000	0.000	0.000	0.000
115	A	300	GLY	0	0.013	0.013	27.844	0.240	0.240	0.000	0.000	0.000	0.000
116	A	301	ASN	0	-0.033	-0.021	29.647	0.166	0.166	0.000	0.000	0.000	0.000
117	A	302	LEU	0	-0.023	-0.004	30.610	-0.245	-0.245	0.000	0.000	0.000	0.000
118	A	303	ILE	0	0.004	0.004	28.687	0.183	0.183	0.000	0.000	0.000	0.000
119	A	304	ARG	1	0.851	0.904	32.023	8.423	8.423	0.000	0.000	0.000	0.000
120	A	305	VAL	0	0.020	0.015	28.066	0.012	0.012	0.000	0.000	0.000	0.000
121	A	306	ASN	0	0.014	0.025	31.356	0.219	0.219	0.000	0.000	0.000	0.000
122	A	307	PHE	0	0.017	-0.009	26.645	-0.394	-0.394	0.000	0.000	0.000	0.000
123	A	308	ASN	0	0.001	-0.009	30.358	0.337	0.337	0.000	0.000	0.000	0.000
124	A	309	ILE	0	0.001	-0.009	29.294	-0.475	-0.475	0.000	0.000	0.000	0.000
125	A	310	GLY	0	0.056	0.045	29.566	0.378	0.378	0.000	0.000	0.000	0.000
126	A	311	ALA	0	0.012	-0.012	29.219	-0.498	-0.498	0.000	0.000	0.000	0.000
127	A	312	ALA	0	0.006	0.001	29.054	0.341	0.341	0.000	0.000	0.000	0.000
128	A	313	GLN	0	0.068	0.061	29.432	-0.266	-0.266	0.000	0.000	0.000	0.000
129	A	314	ILE	0	-0.076	-0.048	24.365	-0.149	-0.149	0.000	0.000	0.000	0.000
130	A	315	GLU	-1	-0.837	-0.935	28.447	-9.284	-9.284	0.000	0.000	0.000	0.000
131	A	316	ASN	0	-0.075	-0.058	28.559	0.025	0.025	0.000	0.000	0.000	0.000
132	A	317	SER	0	0.058	0.031	30.856	0.147	0.147	0.000	0.000	0.000	0.000
133	A	318	ASN	0	0.004	0.009	31.555	0.263	0.263	0.000	0.000	0.000	0.000
134	A	319	GLU	-1	-0.841	-0.884	28.390	-10.797	-10.797	0.000	0.000	0.000	0.000
135	A	320	ALA	0	0.055	0.018	24.374	0.105	0.105	0.000	0.000	0.000	0.000
136	A	321	ALA	0	0.019	0.010	21.586	0.276	0.276	0.000	0.000	0.000	0.000
137	A	322	ALA	0	0.015	0.005	23.523	0.137	0.137	0.000	0.000	0.000	0.000
138	A	323	ASN	0	0.033	0.004	25.116	0.044	0.044	0.000	0.000	0.000	0.000
139	A	324	LEU	0	-0.002	0.020	25.103	0.305	0.305	0.000	0.000	0.000	0.000
140	A	325	MET	0	-0.013	-0.018	20.978	-0.105	-0.105	0.000	0.000	0.000	0.000
141	A	326	ARG	1	0.843	0.902	26.001	11.147	11.147	0.000	0.000	0.000	0.000
142	A	327	ARG	1	0.871	0.948	29.175	10.389	10.389	0.000	0.000	0.000	0.000
143	A	328	CYS	0	-0.033	0.005	27.259	0.237	0.237	0.000	0.000	0.000	0.000
144	A	329	ASP	-1	-0.820	-0.902	27.752	-10.821	-10.821	0.000	0.000	0.000	0.000
145	A	330	LEU	0	-0.005	0.005	29.380	0.268	0.268	0.000	0.000	0.000	0.000
146	A	331	ALA	0	0.021	0.024	32.099	0.273	0.273	0.000	0.000	0.000	0.000
147	A	332	LEU	0	-0.012	-0.007	27.915	0.166	0.166	0.000	0.000	0.000	0.000
148	A	333	ILE	0	-0.041	-0.026	31.772	0.155	0.155	0.000	0.000	0.000	0.000
149	A	334	LYS	1	0.799	0.875	33.911	8.263	8.263	0.000	0.000	0.000	0.000
150	A	335	ALA	0	0.017	0.015	33.826	0.199	0.199	0.000	0.000	0.000	0.000
151	A	336	LYS	1	0.767	0.864	29.952	10.151	10.151	0.000	0.000	0.000	0.000
152	A	337	GLU	-1	-0.864	-0.908	35.810	-7.905	-7.905	0.000	0.000	0.000	0.000
153	A	338	GLU	-1	-0.950	-0.960	39.061	-7.384	-7.384	0.000	0.000	0.000	0.000
154	A	339	GLY	0	0.030	0.018	38.767	0.225	0.225	0.000	0.000	0.000	0.000
155	A	340	LEU	0	-0.073	-0.027	35.113	-0.280	-0.280	0.000	0.000	0.000	0.000
156	A	341	ASN	0	-0.041	-0.045	34.631	-0.112	-0.112	0.000	0.000	0.000	0.000
157	A	342	GLU	-1	-0.839	-0.894	35.791	-7.909	-7.909	0.000	0.000	0.000	0.000
158	A	343	TYR	0	-0.093	-0.103	33.841	-0.468	-0.468	0.000	0.000	0.000	0.000
159	A	344	VAL	0	0.050	0.040	34.353	0.221	0.221	0.000	0.000	0.000	0.000
160	A	345	ILE	0	-0.020	-0.021	33.680	-0.430	-0.430	0.000	0.000	0.000	0.000
161	A	346	PHE	0	-0.008	-0.005	33.890	0.236	0.236	0.000	0.000	0.000	0.000
162	A	347	LYS	1	0.857	0.911	34.220	8.551	8.551	0.000	0.000	0.000	0.000
163	A	348	PRO	0	0.010	0.001	35.064	0.111	0.111	0.000	0.000	0.000	0.000
164	A	349	SER	0	-0.014	0.002	37.420	0.077	0.077	0.000	0.000	0.000	0.000
165	A	350	ILE	0	-0.074	-0.049	35.260	0.016	0.016	0.000	0.000	0.000	0.000
166	A	351	GLU	-1	-0.947	-0.960	38.624	-7.225	-7.225	0.000	0.000	0.000	0.000
167	A	352	ILE	0	-0.012	-0.014	39.045	-0.274	-0.274	0.000	0.000	0.000	0.000
168	A	353	GLN	0	0.049	0.033	38.441	0.084	0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:186:LYS)