FMO DATABASE

FMODB ID: 98GK2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1719155.842485
FMO2-HF: Nuclear repulsion	1654346.150776
FMO2-HF: Total energy	-64809.691709
FMO2-MP2: Total energy	-65000.860191

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.
33.024	-47.888	114.04	-18.032	-15.095	-0.039

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 : 0.001 / q_NPA : -0.037

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	0.016	0.026	3.502	-0.233	0.972	0.021	-0.513	-0.713	-0.001
4	A	264	GLN	0	0.053	0.026	5.364	0.987	1.049	-0.001	-0.003	-0.057	0.000
5	A	265	TYR	0	0.010	0.004	8.297	0.213	0.213	0.000	0.000	0.000	0.000
6	A	266	TYR	0	-0.005	0.000	12.187	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	267	VAL	0	0.008	0.001	15.816	0.060	0.060	0.000	0.000	0.000	0.000
8	A	268	LYS	1	0.957	0.997	18.928	0.175	0.175	0.000	0.000	0.000	0.000
9	A	269	LEU	0	-0.012	-0.007	22.347	0.026	0.026	0.000	0.000	0.000	0.000
10	A	270	LYS	1	0.989	0.990	24.958	0.093	0.093	0.000	0.000	0.000	0.000
11	A	271	ASP	-1	-0.785	-0.905	26.250	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	272	ASN	0	-0.051	-0.024	27.285	0.003	0.003	0.000	0.000	0.000	0.000
13	A	273	GLU	-1	-0.862	-0.937	26.478	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	274	LYS	1	0.832	0.937	22.712	0.240	0.240	0.000	0.000	0.000	0.000
15	A	275	ASN	0	0.027	0.017	23.202	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	276	ARG	1	0.979	1.000	24.618	0.060	0.060	0.000	0.000	0.000	0.000
17	A	277	LYS	1	1.008	1.014	19.272	0.107	0.107	0.000	0.000	0.000	0.000
18	A	278	LEU	0	-0.034	-0.026	18.583	0.002	0.002	0.000	0.000	0.000	0.000
19	A	279	PHE	0	-0.044	-0.048	20.334	0.014	0.014	0.000	0.000	0.000	0.000
20	A	280	ASP	-1	-0.848	-0.906	22.295	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	281	LEU	0	-0.070	-0.052	16.281	0.016	0.016	0.000	0.000	0.000	0.000
22	A	282	LEU	0	-0.056	-0.027	16.904	0.034	0.034	0.000	0.000	0.000	0.000
23	A	283	ASP	-1	-0.846	-0.929	18.777	0.090	0.090	0.000	0.000	0.000	0.000
24	A	284	VAL	0	-0.073	-0.018	17.371	0.028	0.028	0.000	0.000	0.000	0.000
25	A	285	LEU	0	-0.075	-0.032	13.205	0.038	0.038	0.000	0.000	0.000	0.000
26	A	286	GLU	-1	-0.888	-0.929	13.809	0.439	0.439	0.000	0.000	0.000	0.000
27	A	287	PHE	0	-0.104	-0.077	12.586	0.049	0.049	0.000	0.000	0.000	0.000
28	A	288	ASN	0	-0.055	-0.014	12.012	-0.101	-0.101	0.000	0.000	0.000	0.000
29	A	289	GLN	0	0.019	-0.007	12.824	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	290	VAL	0	-0.005	0.002	12.068	0.023	0.023	0.000	0.000	0.000	0.000
31	A	291	VAL	0	-0.021	-0.004	11.835	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	292	ILE	0	0.011	0.006	13.964	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	293	PHE	0	-0.008	-0.014	12.902	0.030	0.030	0.000	0.000	0.000	0.000
34	A	294	VAL	0	0.003	0.009	17.983	0.005	0.005	0.000	0.000	0.000	0.000
35	A	295	LYS	1	1.004	0.981	21.578	0.203	0.203	0.000	0.000	0.000	0.000
36	A	296	SER	0	-0.060	-0.039	23.985	0.015	0.015	0.000	0.000	0.000	0.000
37	A	297	VAL	0	0.052	0.013	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	298	GLN	0	0.037	0.014	27.919	0.011	0.011	0.000	0.000	0.000	0.000
39	A	299	ARG	1	0.805	0.888	25.177	0.191	0.191	0.000	0.000	0.000	0.000
40	A	300	CYS	0	-0.075	-0.010	23.641	0.002	0.002	0.000	0.000	0.000	0.000
41	A	301	ILE	0	0.000	-0.012	25.075	0.009	0.009	0.000	0.000	0.000	0.000
42	A	302	ALA	0	0.036	0.019	27.887	0.010	0.010	0.000	0.000	0.000	0.000
43	A	303	LEU	0	0.023	0.023	21.462	0.008	0.008	0.000	0.000	0.000	0.000
44	A	304	ALA	0	0.003	-0.003	24.225	0.012	0.012	0.000	0.000	0.000	0.000
45	A	305	GLN	0	-0.005	-0.013	25.130	0.012	0.012	0.000	0.000	0.000	0.000
46	A	306	LEU	0	0.036	0.019	27.151	0.008	0.008	0.000	0.000	0.000	0.000
47	A	307	LEU	0	-0.012	-0.006	21.323	0.009	0.009	0.000	0.000	0.000	0.000
48	A	308	VAL	0	-0.043	-0.023	25.409	0.015	0.015	0.000	0.000	0.000	0.000
49	A	309	GLU	-1	-0.964	-0.974	27.295	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	310	GLN	0	-0.056	-0.017	26.427	0.004	0.004	0.000	0.000	0.000	0.000
51	A	311	ASN	0	-0.027	-0.011	27.005	0.006	0.006	0.000	0.000	0.000	0.000
52	A	312	PHE	0	0.023	0.028	21.406	0.014	0.014	0.000	0.000	0.000	0.000
53	A	313	PRO	0	-0.032	-0.032	21.433	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	314	ALA	0	0.036	0.009	21.671	0.002	0.002	0.000	0.000	0.000	0.000
55	A	315	ILE	0	-0.044	-0.028	21.457	0.004	0.004	0.000	0.000	0.000	0.000
56	A	316	ALA	0	0.033	0.021	21.944	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	317	ILE	0	0.012	-0.001	20.640	0.014	0.014	0.000	0.000	0.000	0.000
58	A	318	HIS	0	0.004	-0.022	22.493	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	319	ARG	1	0.953	0.971	23.905	0.242	0.242	0.000	0.000	0.000	0.000
60	A	320	GLY	0	0.006	0.006	26.516	0.009	0.009	0.000	0.000	0.000	0.000
61	A	321	MET	0	-0.038	0.022	27.023	0.007	0.007	0.000	0.000	0.000	0.000
62	A	322	PRO	0	0.059	0.026	28.546	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	323	GLN	0	0.003	-0.025	25.588	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	324	GLU	-1	-0.896	-0.951	27.036	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	325	GLU	-1	-0.846	-0.924	28.387	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	326	ARG	1	0.869	0.936	23.756	0.156	0.156	0.000	0.000	0.000	0.000
67	A	327	LEU	0	0.012	0.007	22.943	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	328	SER	0	0.032	0.043	24.363	0.014	0.014	0.000	0.000	0.000	0.000
69	A	329	ARG	1	0.943	0.961	24.390	0.083	0.083	0.000	0.000	0.000	0.000
70	A	330	TYR	0	-0.062	-0.064	15.503	0.004	0.004	0.000	0.000	0.000	0.000
71	A	331	GLN	0	-0.064	-0.026	20.549	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	332	GLN	0	0.044	0.015	22.391	0.010	0.010	0.000	0.000	0.000	0.000
73	A	333	PHE	0	-0.049	-0.016	14.443	0.021	0.021	0.000	0.000	0.000	0.000
74	A	334	LYS	1	0.885	0.932	17.527	0.033	0.033	0.000	0.000	0.000	0.000
75	A	335	ASP	-1	-0.878	-0.925	18.940	0.096	0.096	0.000	0.000	0.000	0.000
76	A	336	PHE	0	-0.053	-0.032	15.871	0.021	0.021	0.000	0.000	0.000	0.000
77	A	337	GLN	0	-0.056	-0.014	20.612	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	338	ARG	1	0.862	0.946	21.605	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	339	ARG	1	0.998	0.997	17.720	-0.178	-0.178	0.000	0.000	0.000	0.000
80	A	340	ILE	0	0.007	0.023	16.718	0.000	0.000	0.000	0.000	0.000	0.000
81	A	341	LEU	0	-0.014	0.003	16.408	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	342	VAL	0	0.028	0.018	17.600	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	343	ALA	0	0.038	-0.011	18.306	0.019	0.019	0.000	0.000	0.000	0.000
84	A	344	THR	0	0.012	-0.014	20.026	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	345	ASN	0	-0.045	-0.017	19.063	0.001	0.001	0.000	0.000	0.000	0.000
86	A	346	LEU	0	0.034	0.041	13.641	0.030	0.030	0.000	0.000	0.000	0.000
87	A	347	PHE	0	0.044	0.014	17.840	0.029	0.029	0.000	0.000	0.000	0.000
88	A	348	GLY	0	0.050	0.035	18.841	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	349	ARG	1	1.009	0.990	16.511	0.332	0.332	0.000	0.000	0.000	0.000
90	A	350	GLY	0	0.018	0.037	17.283	0.020	0.020	0.000	0.000	0.000	0.000
91	A	351	MET	0	-0.051	-0.017	16.883	0.035	0.035	0.000	0.000	0.000	0.000
92	A	352	ASP	-1	-0.816	-0.904	13.503	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	353	ILE	0	0.042	-0.004	11.178	0.069	0.069	0.000	0.000	0.000	0.000
94	A	354	GLU	-1	-0.881	-0.922	8.102	-0.407	-0.407	0.000	0.000	0.000	0.000
95	A	355	ARG	1	0.789	0.881	8.046	0.144	0.144	0.000	0.000	0.000	0.000
96	A	356	VAL	0	-0.086	-0.028	8.788	0.205	0.205	0.000	0.000	0.000	0.000
97	A	357	ASN	0	0.077	0.046	7.250	0.106	0.106	0.000	0.000	0.000	0.000
98	A	358	ILE	0	-0.002	0.011	7.615	0.028	0.028	0.000	0.000	0.000	0.000
99	A	359	ALA	0	-0.006	0.000	9.411	0.009	0.009	0.000	0.000	0.000	0.000
100	A	360	PHE	0	0.043	0.017	10.833	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	361	ASN	0	-0.017	-0.023	13.683	0.059	0.059	0.000	0.000	0.000	0.000
102	A	362	TYR	0	0.000	-0.014	16.150	0.014	0.014	0.000	0.000	0.000	0.000
103	A	363	ASP	-1	-0.754	-0.861	19.378	-0.205	-0.205	0.000	0.000	0.000	0.000
104	A	364	MET	0	0.020	0.034	16.994	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	365	PRO	0	-0.093	-0.058	16.319	0.026	0.026	0.000	0.000	0.000	0.000
106	A	366	GLU	-1	-0.855	-0.932	19.539	-0.362	-0.362	0.000	0.000	0.000	0.000
107	A	367	ASP	-1	-0.827	-0.899	20.939	-0.416	-0.416	0.000	0.000	0.000	0.000
108	A	368	SER	0	0.084	0.038	18.222	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	369	ASP	-1	-0.800	-0.885	16.922	-0.597	-0.597	0.000	0.000	0.000	0.000
110	A	370	THR	0	-0.114	-0.066	16.617	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	371	TYR	0	-0.052	-0.048	11.231	0.022	0.022	0.000	0.000	0.000	0.000
112	A	372	LEU	0	0.046	0.028	11.398	-0.191	-0.191	0.000	0.000	0.000	0.000
113	A	373	HIS	0	0.003	-0.008	11.731	-0.225	-0.225	0.000	0.000	0.000	0.000
114	A	374	ARG	1	0.886	0.941	12.407	0.515	0.515	0.000	0.000	0.000	0.000
115	A	375	VAL	0	0.009	0.027	7.939	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	376	ALA	0	-0.003	0.006	7.244	-0.589	-0.589	0.000	0.000	0.000	0.000
117	A	377	ARG	1	0.789	0.878	8.811	0.613	0.613	0.000	0.000	0.000	0.000
118	A	378	ALA	0	0.017	-0.003	7.936	0.148	0.148	0.000	0.000	0.000	0.000
119	A	379	GLY	0	0.078	0.048	4.618	0.043	0.067	-0.001	-0.010	-0.012	0.000
120	A	380	ARG	1	0.909	0.969	5.184	0.460	0.477	-0.001	-0.001	-0.015	0.000
121	A	381	PHE	0	-0.090	-0.068	7.225	0.166	0.166	0.000	0.000	0.000	0.000
122	A	382	GLY	0	0.036	0.040	4.405	0.422	0.505	-0.001	-0.017	-0.064	0.000
123	A	383	THR	0	0.017	0.010	3.270	-1.601	0.754	0.069	-1.507	-0.918	-0.012
124	A	384	LYS	1	1.019	0.952	1.707	-0.828	-20.872	49.735	-24.863	-4.828	0.008
125	A	385	GLY	0	0.003	-0.018	2.562	19.759	-6.487	-0.185	27.394	-0.963	-0.018
126	A	386	LEU	0	-0.064	0.010	4.535	-1.042	-1.035	-0.001	-0.028	0.021	0.000
127	A	387	ALA	0	0.034	0.006	7.111	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	388	ILE	0	0.001	0.007	9.159	0.056	0.056	0.000	0.000	0.000	0.000
129	A	389	THR	0	0.024	0.007	12.855	0.035	0.035	0.000	0.000	0.000	0.000
130	A	390	PHE	0	-0.059	-0.024	15.679	0.034	0.034	0.000	0.000	0.000	0.000
131	A	391	VAL	0	0.032	0.006	19.195	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	392	SER	0	-0.057	-0.060	21.719	0.026	0.026	0.000	0.000	0.000	0.000
133	A	393	ASP	-1	-0.870	-0.909	25.332	-0.216	-0.216	0.000	0.000	0.000	0.000
134	A	394	GLU	-1	-0.849	-0.957	25.787	-0.230	-0.230	0.000	0.000	0.000	0.000
135	A	395	ASN	0	-0.098	-0.032	26.062	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	396	ASP	-1	-0.843	-0.940	22.120	-0.327	-0.327	0.000	0.000	0.000	0.000
137	A	397	ALA	0	0.018	-0.002	21.658	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	398	LYS	1	0.935	0.980	22.235	0.265	0.265	0.000	0.000	0.000	0.000
139	A	399	ILE	0	-0.027	0.000	19.288	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	400	LEU	0	0.005	-0.005	16.034	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	401	ASN	0	-0.022	-0.020	17.954	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	402	ASP	-1	-0.849	-0.916	19.923	-0.399	-0.399	0.000	0.000	0.000	0.000
143	A	403	VAL	0	-0.090	-0.049	13.956	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	404	GLN	0	-0.034	-0.023	15.368	-0.114	-0.114	0.000	0.000	0.000	0.000
145	A	405	ASP	-1	-0.894	-0.947	16.616	-0.383	-0.383	0.000	0.000	0.000	0.000
146	A	406	ARG	1	0.747	0.851	18.547	0.518	0.518	0.000	0.000	0.000	0.000
147	A	407	PHE	0	-0.094	-0.057	13.788	0.002	0.002	0.000	0.000	0.000	0.000
148	A	408	GLU	-1	-0.919	-0.932	13.785	-0.575	-0.575	0.000	0.000	0.000	0.000
149	A	409	VAL	0	-0.061	-0.022	10.364	-0.119	-0.119	0.000	0.000	0.000	0.000
150	A	410	ASN	0	-0.018	-0.026	9.101	0.277	0.277	0.000	0.000	0.000	0.000
151	A	411	ILE	0	-0.021	0.002	10.171	-0.238	-0.238	0.000	0.000	0.000	0.000
152	A	412	SER	0	0.003	0.007	11.817	0.180	0.180	0.000	0.000	0.000	0.000
153	A	413	GLU	-1	-0.916	-0.963	14.021	-0.244	-0.244	0.000	0.000	0.000	0.000
154	A	414	LEU	0	-0.035	-0.025	13.893	0.016	0.016	0.000	0.000	0.000	0.000
155	A	415	PRO	0	-0.018	0.003	14.269	0.046	0.046	0.000	0.000	0.000	0.000
156	A	425	GLU	-1	-0.957	-0.974	7.810	1.840	1.840	0.000	0.000	0.000	0.000
157	A	426	GLN	0	-0.039	-0.022	7.586	-0.380	-0.380	0.000	0.000	0.000	0.000
158	A	427	THR	0	0.014	-0.017	5.144	0.622	0.622	0.000	0.000	0.000	0.000
159	A	428	ARG	1	0.924	1.050	1.484	13.518	-24.857	64.405	-18.484	-7.546	-0.016

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