FMO DATABASE

FMODB ID: MN3JZ

Calculation Name: 1T5I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T5I

Chain ID: A

ChEMBL ID:

UniProt ID: Q13838

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1719014.351235
FMO2-HF: Nuclear repulsion	1654203.204611
FMO2-HF: Total energy	-64811.146624
FMO2-MP2: Total energy	-65002.105986

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:261:GLY)

Summations of interaction energy for fragment #1(A:261:GLY)

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.
26.911	-44.128	97.033	-10.573	-15.419	-0.049

Interaction energy analysis for fragmet #1(A:261:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.027

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	263	GLN	0	0.012	0.023	3.771	-1.420	-0.446	0.012	-0.356	-0.630	0.000
4	A	264	GLN	0	0.045	0.027	5.375	1.021	1.079	-0.001	-0.004	-0.053	0.000
5	A	265	TYR	0	0.016	0.002	8.442	0.112	0.112	0.000	0.000	0.000	0.000
6	A	266	TYR	0	-0.031	-0.038	12.198	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	267	VAL	0	-0.004	-0.007	15.828	0.036	0.036	0.000	0.000	0.000	0.000
8	A	268	LYS	1	0.861	0.930	18.941	0.086	0.086	0.000	0.000	0.000	0.000
9	A	269	LEU	0	-0.014	-0.010	22.272	0.018	0.018	0.000	0.000	0.000	0.000
10	A	270	LYS	1	1.034	1.037	24.972	0.020	0.020	0.000	0.000	0.000	0.000
11	A	271	ASP	-1	-0.727	-0.864	26.643	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	272	ASN	0	-0.038	-0.024	27.716	0.003	0.003	0.000	0.000	0.000	0.000
13	A	273	GLU	-1	-0.863	-0.929	26.719	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	274	LYS	1	0.835	0.936	22.929	0.087	0.087	0.000	0.000	0.000	0.000
15	A	275	ASN	0	0.040	0.034	23.651	0.009	0.009	0.000	0.000	0.000	0.000
16	A	276	ARG	1	0.912	0.953	25.105	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	277	LYS	1	1.000	1.010	19.389	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	278	LEU	0	-0.026	-0.023	19.085	0.014	0.014	0.000	0.000	0.000	0.000
19	A	279	PHE	0	-0.020	-0.032	20.800	0.023	0.023	0.000	0.000	0.000	0.000
20	A	280	ASP	-1	-0.871	-0.922	22.073	0.091	0.091	0.000	0.000	0.000	0.000
21	A	281	LEU	0	-0.073	-0.058	16.381	0.017	0.017	0.000	0.000	0.000	0.000
22	A	282	LEU	0	-0.041	-0.022	17.373	0.048	0.048	0.000	0.000	0.000	0.000
23	A	283	ASP	-1	-0.887	-0.927	19.204	0.189	0.189	0.000	0.000	0.000	0.000
24	A	284	VAL	0	-0.076	-0.034	17.578	0.016	0.016	0.000	0.000	0.000	0.000
25	A	285	LEU	0	-0.066	-0.026	13.139	0.039	0.039	0.000	0.000	0.000	0.000
26	A	286	GLU	-1	-0.871	-0.924	13.879	0.469	0.469	0.000	0.000	0.000	0.000
27	A	287	PHE	0	-0.089	-0.066	12.834	0.124	0.124	0.000	0.000	0.000	0.000
28	A	288	ASN	0	-0.042	-0.026	12.220	-0.166	-0.166	0.000	0.000	0.000	0.000
29	A	289	GLN	0	0.031	0.006	13.216	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	290	VAL	0	0.005	0.004	12.569	0.105	0.105	0.000	0.000	0.000	0.000
31	A	291	VAL	0	-0.008	-0.003	12.290	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	292	ILE	0	0.005	0.004	14.494	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	293	PHE	0	-0.006	-0.008	13.245	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	294	VAL	0	0.002	0.004	18.434	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	295	LYS	1	0.952	0.965	22.035	0.077	0.077	0.000	0.000	0.000	0.000
36	A	296	SER	0	-0.026	-0.020	24.389	0.000	0.000	0.000	0.000	0.000	0.000
37	A	297	VAL	0	0.048	0.014	26.596	0.004	0.004	0.000	0.000	0.000	0.000
38	A	298	GLN	0	0.029	0.011	28.308	0.009	0.009	0.000	0.000	0.000	0.000
39	A	299	ARG	1	0.810	0.876	25.606	0.057	0.057	0.000	0.000	0.000	0.000
40	A	300	CYS	0	-0.083	-0.020	24.053	0.010	0.010	0.000	0.000	0.000	0.000
41	A	301	ILE	0	-0.008	-0.013	25.535	0.011	0.011	0.000	0.000	0.000	0.000
42	A	302	ALA	0	0.036	0.021	28.353	0.008	0.008	0.000	0.000	0.000	0.000
43	A	303	LEU	0	0.021	0.018	22.107	0.007	0.007	0.000	0.000	0.000	0.000
44	A	304	ALA	0	0.005	0.000	24.695	0.012	0.012	0.000	0.000	0.000	0.000
45	A	305	GLN	0	-0.001	-0.010	25.655	0.007	0.007	0.000	0.000	0.000	0.000
46	A	306	LEU	0	0.016	0.011	27.708	0.004	0.004	0.000	0.000	0.000	0.000
47	A	307	LEU	0	-0.011	-0.008	21.921	0.007	0.007	0.000	0.000	0.000	0.000
48	A	308	VAL	0	-0.039	-0.023	25.999	0.009	0.009	0.000	0.000	0.000	0.000
49	A	309	GLU	-1	-0.963	-0.971	27.852	0.050	0.050	0.000	0.000	0.000	0.000
50	A	310	GLN	0	-0.063	-0.023	27.109	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	311	ASN	0	-0.037	-0.013	27.534	0.007	0.007	0.000	0.000	0.000	0.000
52	A	312	PHE	0	0.041	0.033	22.343	0.016	0.016	0.000	0.000	0.000	0.000
53	A	313	PRO	0	-0.014	-0.017	22.124	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	314	ALA	0	0.020	0.003	22.170	0.014	0.014	0.000	0.000	0.000	0.000
55	A	315	ILE	0	-0.048	-0.031	21.863	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	316	ALA	0	0.033	0.024	22.376	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	317	ILE	0	0.002	-0.011	21.017	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	318	HIS	0	0.000	-0.033	22.825	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	319	ARG	1	0.934	0.960	23.636	0.103	0.103	0.000	0.000	0.000	0.000
60	A	320	GLY	0	0.011	0.009	26.761	0.005	0.005	0.000	0.000	0.000	0.000
61	A	321	MET	0	-0.030	0.041	27.193	0.004	0.004	0.000	0.000	0.000	0.000
62	A	322	PRO	0	0.063	0.029	28.728	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	323	GLN	0	0.024	0.004	25.327	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	324	GLU	-1	-0.906	-0.957	27.148	0.005	0.005	0.000	0.000	0.000	0.000
65	A	325	GLU	-1	-0.777	-0.877	28.725	0.011	0.011	0.000	0.000	0.000	0.000
66	A	326	ARG	1	0.849	0.913	23.941	0.053	0.053	0.000	0.000	0.000	0.000
67	A	327	LEU	0	0.015	0.004	22.785	0.008	0.008	0.000	0.000	0.000	0.000
68	A	328	SER	0	0.023	0.034	24.523	0.015	0.015	0.000	0.000	0.000	0.000
69	A	329	ARG	1	0.875	0.915	24.683	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	330	TYR	0	-0.065	-0.066	15.554	0.016	0.016	0.000	0.000	0.000	0.000
71	A	331	GLN	0	-0.030	-0.015	20.768	0.008	0.008	0.000	0.000	0.000	0.000
72	A	332	GLN	0	0.042	0.015	22.597	0.010	0.010	0.000	0.000	0.000	0.000
73	A	333	PHE	0	-0.050	-0.018	14.938	0.017	0.017	0.000	0.000	0.000	0.000
74	A	334	LYS	1	0.841	0.913	17.731	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	335	ASP	-1	-0.864	-0.911	19.143	0.144	0.144	0.000	0.000	0.000	0.000
76	A	336	PHE	0	-0.045	-0.023	16.077	0.012	0.012	0.000	0.000	0.000	0.000
77	A	337	GLN	0	-0.060	-0.022	20.933	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	338	ARG	1	0.873	0.949	22.107	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	339	ARG	1	0.955	0.981	17.972	-0.308	-0.308	0.000	0.000	0.000	0.000
80	A	340	ILE	0	-0.002	0.014	17.200	0.032	0.032	0.000	0.000	0.000	0.000
81	A	341	LEU	0	-0.018	0.005	16.664	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	342	VAL	0	0.027	0.017	18.068	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	343	ALA	0	0.038	-0.010	18.648	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	344	THR	0	0.010	-0.009	20.425	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	345	ASN	0	-0.015	-0.008	19.328	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	346	LEU	0	0.048	0.050	13.936	0.029	0.029	0.000	0.000	0.000	0.000
87	A	347	PHE	0	0.045	0.014	18.002	0.000	0.000	0.000	0.000	0.000	0.000
88	A	348	GLY	0	0.067	0.040	18.860	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	349	ARG	1	1.012	0.997	16.487	0.215	0.215	0.000	0.000	0.000	0.000
90	A	350	GLY	0	0.019	0.037	17.192	0.011	0.011	0.000	0.000	0.000	0.000
91	A	351	MET	0	-0.044	-0.017	17.224	0.030	0.030	0.000	0.000	0.000	0.000
92	A	352	ASP	-1	-0.817	-0.905	13.587	0.054	0.054	0.000	0.000	0.000	0.000
93	A	353	ILE	0	0.068	0.017	11.321	0.053	0.053	0.000	0.000	0.000	0.000
94	A	354	GLU	-1	-0.804	-0.873	8.126	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	355	ARG	1	0.787	0.875	8.173	0.021	0.021	0.000	0.000	0.000	0.000
96	A	356	VAL	0	-0.076	-0.025	9.261	0.123	0.123	0.000	0.000	0.000	0.000
97	A	357	ASN	0	0.058	0.047	7.747	0.173	0.173	0.000	0.000	0.000	0.000
98	A	358	ILE	0	-0.022	-0.001	8.129	0.285	0.285	0.000	0.000	0.000	0.000
99	A	359	ALA	0	0.003	0.006	9.856	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	360	PHE	0	0.040	0.014	11.387	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	361	ASN	0	-0.009	-0.013	13.797	0.023	0.023	0.000	0.000	0.000	0.000
102	A	362	TYR	0	0.017	-0.017	16.656	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	363	ASP	-1	-0.774	-0.877	19.929	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	364	MET	0	0.022	0.031	17.404	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	365	PRO	0	-0.086	-0.051	16.685	0.016	0.016	0.000	0.000	0.000	0.000
106	A	366	GLU	-1	-0.850	-0.931	19.870	-0.181	-0.181	0.000	0.000	0.000	0.000
107	A	367	ASP	-1	-0.810	-0.883	21.008	-0.257	-0.257	0.000	0.000	0.000	0.000
108	A	368	SER	0	0.079	0.023	18.339	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	369	ASP	-1	-0.802	-0.858	17.028	-0.407	-0.407	0.000	0.000	0.000	0.000
110	A	370	THR	0	-0.092	-0.068	16.667	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	371	TYR	0	-0.041	-0.042	11.061	0.060	0.060	0.000	0.000	0.000	0.000
112	A	372	LEU	0	0.041	0.027	11.441	-0.101	-0.101	0.000	0.000	0.000	0.000
113	A	373	HIS	0	-0.005	-0.010	11.759	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	374	ARG	1	0.837	0.923	12.444	0.245	0.245	0.000	0.000	0.000	0.000
115	A	375	VAL	0	0.005	0.016	8.049	0.061	0.061	0.000	0.000	0.000	0.000
116	A	376	ALA	0	0.002	0.012	7.335	-0.348	-0.348	0.000	0.000	0.000	0.000
117	A	377	ARG	1	0.778	0.871	8.671	0.281	0.281	0.000	0.000	0.000	0.000
118	A	378	ALA	0	0.014	-0.006	8.280	0.092	0.092	0.000	0.000	0.000	0.000
119	A	379	GLY	0	0.082	0.039	4.675	0.374	0.392	-0.001	-0.007	-0.010	0.000
120	A	380	ARG	1	0.792	0.900	5.177	-0.168	-0.144	-0.001	0.000	-0.022	0.000
121	A	381	PHE	0	-0.082	-0.067	6.961	0.141	0.141	0.000	0.000	0.000	0.000
122	A	382	GLY	0	0.075	0.060	4.416	0.262	0.320	-0.001	-0.012	-0.045	0.000
123	A	383	THR	0	-0.007	0.009	3.736	-1.436	0.079	0.024	-0.924	-0.615	-0.003
124	A	384	LYS	1	1.024	0.948	1.904	-1.095	-20.843	47.837	-22.314	-5.775	-0.001
125	A	385	GLY	0	-0.007	-0.019	2.634	19.946	-6.295	-0.047	27.227	-0.939	-0.016
126	A	386	LEU	0	-0.063	0.009	4.676	-0.418	-0.426	-0.001	-0.025	0.034	0.000
127	A	387	ALA	0	0.038	0.008	7.387	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	388	ILE	0	0.001	0.007	9.626	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	389	THR	0	0.005	-0.001	13.073	0.020	0.020	0.000	0.000	0.000	0.000
130	A	390	PHE	0	-0.045	-0.020	15.939	0.012	0.012	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.023	0.008	19.187	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	392	SER	0	-0.068	-0.083	21.726	0.019	0.019	0.000	0.000	0.000	0.000
133	A	393	ASP	-1	-0.876	-0.922	25.428	-0.103	-0.103	0.000	0.000	0.000	0.000
134	A	394	GLU	-1	-0.859	-0.957	25.787	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	395	ASN	0	-0.080	-0.019	25.634	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	396	ASP	-1	-0.837	-0.932	22.152	-0.159	-0.159	0.000	0.000	0.000	0.000
137	A	397	ALA	0	0.027	0.005	21.658	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	398	LYS	1	0.858	0.924	22.235	0.186	0.186	0.000	0.000	0.000	0.000
139	A	399	ILE	0	-0.026	-0.006	19.478	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	400	LEU	0	0.000	-0.004	15.886	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	401	ASN	0	-0.029	-0.031	17.954	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	402	ASP	-1	-0.779	-0.855	19.915	-0.266	-0.266	0.000	0.000	0.000	0.000
143	A	403	VAL	0	-0.064	-0.044	13.952	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	404	GLN	0	-0.025	-0.013	14.995	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	405	ASP	-1	-0.894	-0.944	16.609	-0.287	-0.287	0.000	0.000	0.000	0.000
146	A	406	ARG	1	0.712	0.817	18.566	0.349	0.349	0.000	0.000	0.000	0.000
147	A	407	PHE	0	-0.088	-0.060	13.835	0.000	0.000	0.000	0.000	0.000	0.000
148	A	408	GLU	-1	-0.921	-0.928	13.772	-0.495	-0.495	0.000	0.000	0.000	0.000
149	A	409	VAL	0	-0.058	-0.023	10.246	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	410	ASN	0	-0.017	-0.023	9.658	0.239	0.239	0.000	0.000	0.000	0.000
151	A	411	ILE	0	-0.018	0.000	10.172	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	412	SER	0	0.015	0.020	12.124	0.088	0.088	0.000	0.000	0.000	0.000
153	A	413	GLU	-1	-0.798	-0.862	14.029	-0.104	-0.104	0.000	0.000	0.000	0.000
154	A	414	LEU	0	-0.027	-0.023	13.778	0.011	0.011	0.000	0.000	0.000	0.000
155	A	415	PRO	0	-0.021	0.004	14.231	0.028	0.028	0.000	0.000	0.000	0.000
156	A	425	GLU	-1	-0.828	-0.883	7.581	0.932	0.932	0.000	0.000	0.000	0.000
157	A	426	GLN	0	-0.024	-0.025	7.249	-0.233	-0.233	0.000	0.000	0.000	0.000
158	A	427	THR	0	-0.021	-0.030	5.357	0.229	0.229	0.000	0.000	0.000	0.000
159	A	428	ARG	1	0.803	0.937	1.689	8.894	-18.795	49.212	-14.158	-7.364	-0.029

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:261:GLY)