FMO DATABASE

FMODB ID: 5J8VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1797438.134061
FMO2-HF: Nuclear repulsion	1729939.323031
FMO2-HF: Total energy	-67498.811031
FMO2-MP2: Total energy	-67696.233806

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.
-56.323	-56.145	15.845	-6.737	-9.286	-0.029

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 : 1.002 / q_NPA : 1.008

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	-0.955	-0.987	1.449	-69.017	-70.260	14.787	-6.720	-6.824	-0.025
4	A	189	PHE	0	0.030	0.000	2.218	5.279	6.182	1.056	0.076	-2.035	-0.004
5	A	190	LEU	0	0.066	0.036	3.831	4.723	5.241	0.002	-0.093	-0.427	0.000
6	A	191	ALA	0	-0.004	0.013	5.723	4.563	4.563	0.000	0.000	0.000	0.000
7	A	192	PHE	0	-0.053	-0.021	6.516	4.281	4.281	0.000	0.000	0.000	0.000
8	A	193	TYR	0	-0.027	0.033	6.370	3.705	3.705	0.000	0.000	0.000	0.000
9	A	194	ASP	-1	-0.875	-0.934	8.953	-19.338	-19.338	0.000	0.000	0.000	0.000
10	A	195	GLU	-1	-0.954	-0.974	7.376	-24.910	-24.910	0.000	0.000	0.000	0.000
11	A	196	LEU	0	0.038	0.033	9.328	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	197	THR	0	-0.032	-0.003	12.707	0.565	0.565	0.000	0.000	0.000	0.000
13	A	198	GLY	0	0.016	-0.004	10.466	0.315	0.315	0.000	0.000	0.000	0.000
14	A	199	LEU	0	-0.091	-0.053	11.310	-0.904	-0.904	0.000	0.000	0.000	0.000
15	A	200	PRO	0	-0.017	-0.003	11.200	-1.263	-1.263	0.000	0.000	0.000	0.000
16	A	201	ASN	0	0.118	0.027	10.627	2.202	2.202	0.000	0.000	0.000	0.000
17	A	202	LYS	1	0.985	0.974	13.336	15.181	15.181	0.000	0.000	0.000	0.000
18	A	203	ASN	0	-0.036	-0.013	11.403	2.208	2.208	0.000	0.000	0.000	0.000
19	A	204	SER	0	-0.045	-0.060	11.166	-0.277	-0.277	0.000	0.000	0.000	0.000
20	A	205	LEU	0	-0.012	0.012	13.686	0.667	0.667	0.000	0.000	0.000	0.000
21	A	206	ILE	0	0.048	0.012	16.790	0.860	0.860	0.000	0.000	0.000	0.000
22	A	207	ARG	1	0.910	0.970	9.596	27.895	27.895	0.000	0.000	0.000	0.000
23	A	208	TRP	0	0.027	-0.011	13.181	0.321	0.321	0.000	0.000	0.000	0.000
24	A	209	LEU	0	-0.005	0.008	17.761	0.818	0.818	0.000	0.000	0.000	0.000
25	A	210	ASN	0	0.010	-0.006	18.551	1.210	1.210	0.000	0.000	0.000	0.000
26	A	211	LEU	0	-0.019	-0.001	17.544	0.428	0.428	0.000	0.000	0.000	0.000
27	A	212	LYS	1	0.926	0.952	20.637	14.008	14.008	0.000	0.000	0.000	0.000
28	A	213	VAL	0	0.022	0.020	23.303	0.437	0.437	0.000	0.000	0.000	0.000
29	A	214	SER	0	-0.060	-0.023	23.303	0.281	0.281	0.000	0.000	0.000	0.000
30	A	215	GLN	0	-0.079	-0.038	24.574	0.560	0.560	0.000	0.000	0.000	0.000
31	A	216	MET	0	-0.010	-0.008	27.363	0.084	0.084	0.000	0.000	0.000	0.000
32	A	217	ASP	-1	-0.806	-0.886	31.163	-9.116	-9.116	0.000	0.000	0.000	0.000
33	A	218	CYS	0	-0.065	-0.011	27.650	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	219	ILE	0	-0.036	-0.052	29.957	0.065	0.065	0.000	0.000	0.000	0.000
35	A	220	ASP	-1	-0.832	-0.905	32.045	-9.061	-9.061	0.000	0.000	0.000	0.000
36	A	221	THR	0	-0.051	-0.030	26.277	-0.348	-0.348	0.000	0.000	0.000	0.000
37	A	222	TYR	0	-0.012	-0.018	28.880	0.168	0.168	0.000	0.000	0.000	0.000
38	A	223	LEU	0	-0.037	-0.008	23.024	-0.569	-0.569	0.000	0.000	0.000	0.000
39	A	224	ILE	0	0.027	-0.004	25.373	0.489	0.489	0.000	0.000	0.000	0.000
40	A	225	PHE	0	-0.022	-0.028	22.843	-0.808	-0.808	0.000	0.000	0.000	0.000
41	A	226	LEU	0	0.042	0.012	24.617	0.451	0.451	0.000	0.000	0.000	0.000
42	A	227	GLU	-1	-0.847	-0.925	24.897	-10.931	-10.931	0.000	0.000	0.000	0.000
43	A	228	VAL	0	-0.019	-0.012	24.014	0.347	0.347	0.000	0.000	0.000	0.000
44	A	229	ARG	1	0.898	0.930	26.913	9.085	9.085	0.000	0.000	0.000	0.000
45	A	230	ASP	-1	-0.948	-0.980	29.626	-8.861	-8.861	0.000	0.000	0.000	0.000
46	A	231	LEU	0	0.059	0.037	22.519	0.120	0.120	0.000	0.000	0.000	0.000
47	A	232	GLU	-1	-0.951	-0.977	26.498	-10.125	-10.125	0.000	0.000	0.000	0.000
48	A	233	LYS	1	0.972	0.972	27.820	8.793	8.793	0.000	0.000	0.000	0.000
49	A	234	LEU	0	0.044	0.030	27.432	0.193	0.193	0.000	0.000	0.000	0.000
50	A	235	ASN	0	0.048	0.028	23.017	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	236	VAL	0	-0.068	-0.024	26.717	0.060	0.060	0.000	0.000	0.000	0.000
52	A	237	THR	0	-0.069	-0.039	30.015	0.248	0.248	0.000	0.000	0.000	0.000
53	A	238	TYR	0	-0.043	-0.036	28.012	0.207	0.207	0.000	0.000	0.000	0.000
54	A	239	GLY	0	0.022	0.029	26.730	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	240	TYR	0	0.018	-0.026	21.279	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	241	ASP	-1	-0.866	-0.918	20.067	-12.517	-12.517	0.000	0.000	0.000	0.000
57	A	242	LEU	0	-0.055	-0.012	21.566	-0.237	-0.237	0.000	0.000	0.000	0.000
58	A	243	VAL	0	0.005	-0.011	22.426	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	244	ASP	-1	-0.874	-0.934	17.729	-13.992	-13.992	0.000	0.000	0.000	0.000
60	A	245	GLU	-1	-0.892	-0.963	19.090	-13.330	-13.330	0.000	0.000	0.000	0.000
61	A	246	LEU	0	-0.029	-0.008	20.887	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	247	ILE	0	0.010	0.017	18.283	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	248	ILE	0	0.012	0.025	16.064	-0.293	-0.293	0.000	0.000	0.000	0.000
64	A	249	HIS	0	-0.030	0.000	18.992	0.124	0.124	0.000	0.000	0.000	0.000
65	A	250	ILE	0	-0.016	-0.011	22.475	0.060	0.060	0.000	0.000	0.000	0.000
66	A	251	SER	0	-0.073	-0.064	18.296	-0.235	-0.235	0.000	0.000	0.000	0.000
67	A	252	LYS	1	0.903	0.943	18.153	14.259	14.259	0.000	0.000	0.000	0.000
68	A	253	ARG	1	0.876	0.930	21.271	10.335	10.335	0.000	0.000	0.000	0.000
69	A	254	ILE	0	0.008	0.005	22.010	0.170	0.170	0.000	0.000	0.000	0.000
70	A	255	LYS	1	0.903	0.930	16.598	15.936	15.936	0.000	0.000	0.000	0.000
71	A	256	ASP	-1	-0.983	-0.989	21.482	-11.441	-11.441	0.000	0.000	0.000	0.000
72	A	257	ILE	0	-0.033	-0.005	24.523	0.209	0.209	0.000	0.000	0.000	0.000
73	A	258	ALA	0	-0.057	-0.009	23.224	0.215	0.215	0.000	0.000	0.000	0.000
74	A	259	GLY	0	0.034	0.013	24.177	0.405	0.405	0.000	0.000	0.000	0.000
75	A	260	GLU	-1	-0.946	-0.979	21.890	-14.029	-14.029	0.000	0.000	0.000	0.000
76	A	261	GLY	0	-0.092	-0.040	21.874	-0.521	-0.521	0.000	0.000	0.000	0.000
77	A	262	ASN	0	0.004	0.004	23.346	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	263	LYS	1	0.903	0.966	14.793	18.741	18.741	0.000	0.000	0.000	0.000
79	A	264	ALA	0	0.085	0.033	18.452	0.649	0.649	0.000	0.000	0.000	0.000
80	A	265	PHE	0	-0.066	-0.058	15.271	-1.249	-1.249	0.000	0.000	0.000	0.000
81	A	266	LYS	1	0.903	0.990	15.020	16.538	16.538	0.000	0.000	0.000	0.000
82	A	267	ILE	0	-0.056	-0.039	15.533	-1.041	-1.041	0.000	0.000	0.000	0.000
83	A	268	GLY	0	0.014	0.009	17.860	0.069	0.069	0.000	0.000	0.000	0.000
84	A	269	PHE	0	0.034	0.007	18.688	-0.270	-0.270	0.000	0.000	0.000	0.000
85	A	270	ASP	-1	-0.842	-0.922	19.660	-11.918	-11.918	0.000	0.000	0.000	0.000
86	A	271	ARG	1	0.849	0.937	21.215	12.116	12.116	0.000	0.000	0.000	0.000
87	A	272	PHE	0	-0.027	-0.019	18.704	-0.968	-0.968	0.000	0.000	0.000	0.000
88	A	273	ALA	0	-0.020	-0.012	20.044	0.544	0.544	0.000	0.000	0.000	0.000
89	A	274	ILE	0	0.012	0.008	20.743	-0.673	-0.673	0.000	0.000	0.000	0.000
90	A	275	ILE	0	-0.033	-0.005	20.836	0.223	0.223	0.000	0.000	0.000	0.000
91	A	276	CYS	0	-0.032	-0.022	23.593	-0.250	-0.250	0.000	0.000	0.000	0.000
92	A	277	LYS	1	1.019	1.037	26.546	11.653	11.653	0.000	0.000	0.000	0.000
93	A	278	SER	0	-0.080	-0.072	29.205	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	279	GLU	-1	-0.878	-0.918	32.590	-8.511	-8.511	0.000	0.000	0.000	0.000
95	A	280	ASN	0	0.017	0.010	35.966	0.075	0.075	0.000	0.000	0.000	0.000
96	A	281	ILE	0	0.012	-0.009	30.879	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	282	SER	0	0.067	0.029	33.791	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	283	ASP	-1	-0.816	-0.890	35.767	-8.605	-8.605	0.000	0.000	0.000	0.000
99	A	284	PHE	0	-0.043	-0.005	27.251	-0.166	-0.166	0.000	0.000	0.000	0.000
100	A	285	ILE	0	-0.014	-0.022	31.237	-0.250	-0.250	0.000	0.000	0.000	0.000
101	A	286	GLU	-1	-0.835	-0.889	32.625	-8.107	-8.107	0.000	0.000	0.000	0.000
102	A	287	ARG	1	0.867	0.950	32.239	9.245	9.245	0.000	0.000	0.000	0.000
103	A	288	MET	0	0.057	0.048	27.529	-0.211	-0.211	0.000	0.000	0.000	0.000
104	A	289	LEU	0	-0.008	-0.001	30.779	-0.161	-0.161	0.000	0.000	0.000	0.000
105	A	290	SER	0	-0.065	-0.063	32.497	0.079	0.079	0.000	0.000	0.000	0.000
106	A	291	GLN	0	0.027	-0.003	31.084	0.165	0.165	0.000	0.000	0.000	0.000
107	A	292	LEU	0	-0.046	-0.015	26.333	-0.108	-0.108	0.000	0.000	0.000	0.000
108	A	293	LEU	0	-0.005	0.001	30.234	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	294	LEU	0	-0.082	-0.030	32.550	0.279	0.279	0.000	0.000	0.000	0.000
110	A	295	PRO	0	-0.039	-0.009	31.514	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	296	TYR	0	0.033	0.024	26.311	-0.344	-0.344	0.000	0.000	0.000	0.000
112	A	297	ASN	0	-0.035	-0.003	29.209	0.094	0.094	0.000	0.000	0.000	0.000
113	A	298	VAL	0	0.064	0.019	24.564	-0.232	-0.232	0.000	0.000	0.000	0.000
114	A	299	ASN	0	0.045	0.028	26.030	0.115	0.115	0.000	0.000	0.000	0.000
115	A	300	GLY	0	-0.006	0.007	27.851	0.214	0.214	0.000	0.000	0.000	0.000
116	A	301	ASN	0	-0.040	-0.028	29.428	0.136	0.136	0.000	0.000	0.000	0.000
117	A	302	LEU	0	-0.013	0.001	30.517	-0.223	-0.223	0.000	0.000	0.000	0.000
118	A	303	ILE	0	0.007	-0.006	28.035	0.171	0.171	0.000	0.000	0.000	0.000
119	A	304	ARG	1	0.951	0.971	31.285	8.067	8.067	0.000	0.000	0.000	0.000
120	A	305	VAL	0	0.000	0.015	28.030	0.050	0.050	0.000	0.000	0.000	0.000
121	A	306	ASN	0	0.062	0.037	31.180	0.113	0.113	0.000	0.000	0.000	0.000
122	A	307	PHE	0	0.010	-0.012	26.357	-0.401	-0.401	0.000	0.000	0.000	0.000
123	A	308	ASN	0	-0.007	0.000	30.144	0.308	0.308	0.000	0.000	0.000	0.000
124	A	309	ILE	0	0.006	-0.002	29.040	-0.454	-0.454	0.000	0.000	0.000	0.000
125	A	310	GLY	0	0.046	0.048	29.419	0.365	0.365	0.000	0.000	0.000	0.000
126	A	311	ALA	0	-0.013	-0.018	29.005	-0.497	-0.497	0.000	0.000	0.000	0.000
127	A	312	ALA	0	-0.014	-0.020	29.645	0.330	0.330	0.000	0.000	0.000	0.000
128	A	313	GLN	0	-0.022	0.009	29.930	-0.198	-0.198	0.000	0.000	0.000	0.000
129	A	314	ILE	0	-0.057	-0.037	25.119	-0.119	-0.119	0.000	0.000	0.000	0.000
130	A	315	GLU	-1	-0.867	-0.945	29.213	-9.050	-9.050	0.000	0.000	0.000	0.000
131	A	316	ASN	0	-0.134	-0.082	29.103	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	317	SER	0	0.077	0.043	31.228	0.169	0.169	0.000	0.000	0.000	0.000
133	A	318	ASN	0	0.015	0.006	31.926	0.212	0.212	0.000	0.000	0.000	0.000
134	A	319	GLU	-1	-0.929	-0.947	28.515	-10.612	-10.612	0.000	0.000	0.000	0.000
135	A	320	ALA	0	0.045	0.022	24.758	0.083	0.083	0.000	0.000	0.000	0.000
136	A	321	ALA	0	0.030	0.021	21.800	0.170	0.170	0.000	0.000	0.000	0.000
137	A	322	ALA	0	0.005	-0.009	23.770	0.186	0.186	0.000	0.000	0.000	0.000
138	A	323	ASN	0	0.010	-0.023	24.914	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	324	LEU	0	0.045	0.042	25.871	0.323	0.323	0.000	0.000	0.000	0.000
140	A	325	MET	0	-0.022	-0.020	20.719	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	326	ARG	1	0.924	0.970	25.630	11.167	11.167	0.000	0.000	0.000	0.000
142	A	327	ARG	1	0.983	0.999	28.567	10.060	10.060	0.000	0.000	0.000	0.000
143	A	328	CYS	0	-0.027	0.000	27.167	0.235	0.235	0.000	0.000	0.000	0.000
144	A	329	ASP	-1	-0.891	-0.943	27.536	-10.685	-10.685	0.000	0.000	0.000	0.000
145	A	330	LEU	0	0.018	0.002	29.060	0.276	0.276	0.000	0.000	0.000	0.000
146	A	331	ALA	0	0.006	0.029	31.877	0.267	0.267	0.000	0.000	0.000	0.000
147	A	332	LEU	0	-0.005	-0.010	27.633	0.160	0.160	0.000	0.000	0.000	0.000
148	A	333	ILE	0	-0.061	-0.027	31.651	0.197	0.197	0.000	0.000	0.000	0.000
149	A	334	LYS	1	0.943	0.960	33.847	8.295	8.295	0.000	0.000	0.000	0.000
150	A	335	ALA	0	0.019	0.016	33.914	0.197	0.197	0.000	0.000	0.000	0.000
151	A	336	LYS	1	0.794	0.897	30.181	9.833	9.833	0.000	0.000	0.000	0.000
152	A	337	GLU	-1	-1.019	-0.999	35.724	-7.774	-7.774	0.000	0.000	0.000	0.000
153	A	338	GLU	-1	-0.954	-0.967	38.972	-7.238	-7.238	0.000	0.000	0.000	0.000
154	A	339	GLY	0	0.044	0.039	38.524	0.193	0.193	0.000	0.000	0.000	0.000
155	A	340	LEU	0	-0.072	-0.053	34.538	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	341	ASN	0	-0.018	-0.017	34.312	-0.177	-0.177	0.000	0.000	0.000	0.000
157	A	342	GLU	-1	-0.820	-0.891	35.627	-7.626	-7.626	0.000	0.000	0.000	0.000
158	A	343	TYR	0	-0.101	-0.113	33.713	-0.429	-0.429	0.000	0.000	0.000	0.000
159	A	344	VAL	0	0.037	0.034	34.172	0.223	0.223	0.000	0.000	0.000	0.000
160	A	345	ILE	0	-0.033	-0.023	33.710	-0.376	-0.376	0.000	0.000	0.000	0.000
161	A	346	PHE	0	-0.001	-0.014	33.854	0.202	0.202	0.000	0.000	0.000	0.000
162	A	347	LYS	1	0.942	0.967	34.627	8.361	8.361	0.000	0.000	0.000	0.000
163	A	348	PRO	0	0.005	0.009	35.474	0.179	0.179	0.000	0.000	0.000	0.000
164	A	349	SER	0	0.063	0.044	38.064	0.060	0.060	0.000	0.000	0.000	0.000
165	A	350	ILE	0	-0.118	-0.055	35.569	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	351	GLU	-1	-0.934	-0.978	38.950	-7.104	-7.104	0.000	0.000	0.000	0.000
167	A	352	ILE	0	-0.023	-0.025	39.237	-0.264	-0.264	0.000	0.000	0.000	0.000
168	A	353	GLN	0	0.033	0.032	38.350	0.197	0.197	0.000	0.000	0.000	0.000

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