FMO DATABASE

FMODB ID: G5RG1

Calculation Name: 1TY4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TY4

Chain ID: A

ChEMBL ID:

UniProt ID: P41958

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1775316.820941
FMO2-HF: Nuclear repulsion	1706361.848621
FMO2-HF: Total energy	-68954.97232
FMO2-MP2: Total energy	-69149.927449

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:74:GLU)

Summations of interaction energy for fragment #1(A:74:GLU)

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.
-160.56	-165.009	31.912	-14.408	-13.056	0.14

Interaction energy analysis for fragmet #1(A:74:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.836 / q_NPA : -0.906

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	76	PRO	0	0.003	-0.005	2.823	2.275	4.559	0.404	-1.122	-1.566	-0.007
4	A	77	ARG	1	0.721	0.795	4.639	-32.927	-32.763	-0.001	-0.007	-0.156	0.000
5	A	78	LEU	0	-0.065	-0.028	4.066	-2.938	-2.484	0.001	-0.072	-0.383	0.000
6	A	79	ASP	-1	-0.760	-0.871	4.109	51.149	51.585	0.002	-0.079	-0.359	0.000
7	A	80	ILE	0	0.006	-0.011	4.019	-7.623	-7.212	0.002	-0.067	-0.346	0.000
8	A	81	GLU	-1	-0.824	-0.880	6.532	21.917	21.917	0.000	0.000	0.000	0.000
9	A	82	GLY	0	0.012	0.008	8.789	-3.204	-3.204	0.000	0.000	0.000	0.000
10	A	83	PHE	0	-0.014	-0.008	6.632	-3.413	-3.413	0.000	0.000	0.000	0.000
11	A	84	VAL	0	-0.046	-0.014	10.681	-2.531	-2.531	0.000	0.000	0.000	0.000
12	A	85	VAL	0	0.026	0.015	12.754	-1.984	-1.984	0.000	0.000	0.000	0.000
13	A	86	ASP	-1	-0.773	-0.842	13.804	17.847	17.847	0.000	0.000	0.000	0.000
14	A	87	TYR	0	0.006	0.010	14.801	-1.419	-1.419	0.000	0.000	0.000	0.000
15	A	88	PHE	0	0.010	-0.006	16.606	-1.197	-1.197	0.000	0.000	0.000	0.000
16	A	89	THR	0	-0.011	-0.020	18.164	-1.244	-1.244	0.000	0.000	0.000	0.000
17	A	90	HIS	0	-0.025	-0.010	19.233	-0.977	-0.977	0.000	0.000	0.000	0.000
18	A	91	ARG	1	0.774	0.853	20.624	-13.521	-13.521	0.000	0.000	0.000	0.000
19	A	92	ILE	0	0.012	0.007	21.807	-0.683	-0.683	0.000	0.000	0.000	0.000
20	A	93	ARG	1	0.826	0.884	22.263	-13.844	-13.844	0.000	0.000	0.000	0.000
21	A	94	GLN	0	-0.061	-0.025	24.834	-0.764	-0.764	0.000	0.000	0.000	0.000
22	A	95	ASN	0	-0.058	-0.036	26.727	-0.089	-0.089	0.000	0.000	0.000	0.000
23	A	96	GLY	0	-0.002	0.010	28.758	-0.359	-0.359	0.000	0.000	0.000	0.000
24	A	97	MET	0	-0.067	-0.018	28.081	-0.368	-0.368	0.000	0.000	0.000	0.000
25	A	98	GLU	-1	-0.765	-0.867	25.630	12.691	12.691	0.000	0.000	0.000	0.000
26	A	99	TRP	0	0.021	0.012	17.749	0.058	0.058	0.000	0.000	0.000	0.000
27	A	100	PHE	0	-0.025	-0.030	23.276	0.489	0.489	0.000	0.000	0.000	0.000
28	A	101	GLY	0	-0.019	-0.008	23.064	-0.265	-0.265	0.000	0.000	0.000	0.000
29	A	102	ALA	0	-0.015	0.012	18.841	0.547	0.547	0.000	0.000	0.000	0.000
30	A	103	PRO	0	-0.040	-0.013	15.276	-0.393	-0.393	0.000	0.000	0.000	0.000
31	A	104	GLY	0	0.016	0.001	16.333	0.433	0.433	0.000	0.000	0.000	0.000
32	A	105	LEU	0	0.012	0.010	11.878	1.107	1.107	0.000	0.000	0.000	0.000
33	A	106	PRO	0	-0.011	-0.003	10.295	-0.861	-0.861	0.000	0.000	0.000	0.000
34	A	107	CYS	0	-0.032	-0.015	9.829	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	108	GLY	0	0.019	0.017	12.158	-0.452	-0.452	0.000	0.000	0.000	0.000
36	A	109	VAL	0	-0.015	-0.003	12.829	1.647	1.647	0.000	0.000	0.000	0.000
37	A	110	GLN	0	0.014	0.017	9.714	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	111	PRO	0	0.028	0.012	12.948	-0.719	-0.719	0.000	0.000	0.000	0.000
39	A	112	GLU	-1	-0.731	-0.881	9.002	29.044	29.044	0.000	0.000	0.000	0.000
40	A	113	HIS	0	0.007	0.000	9.175	-1.991	-1.991	0.000	0.000	0.000	0.000
41	A	114	GLU	-1	-0.806	-0.903	13.233	15.874	15.874	0.000	0.000	0.000	0.000
42	A	115	MET	0	-0.042	-0.001	13.870	-1.407	-1.407	0.000	0.000	0.000	0.000
43	A	116	MET	0	0.002	0.009	10.792	-1.286	-1.286	0.000	0.000	0.000	0.000
44	A	117	ARG	1	0.733	0.842	14.820	-18.838	-18.838	0.000	0.000	0.000	0.000
45	A	118	VAL	0	-0.003	0.019	18.123	-1.028	-1.028	0.000	0.000	0.000	0.000
46	A	119	MET	0	-0.007	-0.002	16.255	-0.832	-0.832	0.000	0.000	0.000	0.000
47	A	120	GLY	0	0.032	0.012	17.889	-0.640	-0.640	0.000	0.000	0.000	0.000
48	A	121	THR	0	0.011	-0.011	18.936	-1.047	-1.047	0.000	0.000	0.000	0.000
49	A	122	ILE	0	-0.042	-0.022	22.027	-0.874	-0.874	0.000	0.000	0.000	0.000
50	A	123	PHE	0	-0.030	-0.011	20.263	-0.596	-0.596	0.000	0.000	0.000	0.000
51	A	124	GLU	-1	-0.793	-0.878	22.466	12.696	12.696	0.000	0.000	0.000	0.000
52	A	125	LYS	1	0.925	0.955	24.284	-12.521	-12.521	0.000	0.000	0.000	0.000
53	A	126	LYS	1	0.862	0.937	24.753	-12.803	-12.803	0.000	0.000	0.000	0.000
54	A	127	HIS	1	0.857	0.926	24.292	-12.722	-12.722	0.000	0.000	0.000	0.000
55	A	128	ALA	0	0.048	0.044	27.651	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	129	GLU	-1	-0.884	-0.935	28.994	9.198	9.198	0.000	0.000	0.000	0.000
57	A	130	ASN	0	-0.017	0.000	28.184	0.163	0.163	0.000	0.000	0.000	0.000
58	A	131	PHE	0	0.009	-0.002	21.999	0.143	0.143	0.000	0.000	0.000	0.000
59	A	132	GLU	-1	-0.811	-0.918	27.537	10.514	10.514	0.000	0.000	0.000	0.000
60	A	133	THR	0	-0.014	-0.006	30.639	-0.249	-0.249	0.000	0.000	0.000	0.000
61	A	134	PHE	0	-0.048	-0.032	25.815	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	135	CYS	0	-0.003	0.003	28.373	0.161	0.161	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.947	-0.962	29.319	8.737	8.737	0.000	0.000	0.000	0.000
64	A	137	GLN	0	-0.009	-0.021	30.901	0.157	0.157	0.000	0.000	0.000	0.000
65	A	138	LEU	0	-0.039	-0.034	25.165	0.035	0.035	0.000	0.000	0.000	0.000
66	A	139	LEU	0	-0.016	-0.010	29.823	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	140	ALA	0	-0.011	0.010	32.484	-0.263	-0.263	0.000	0.000	0.000	0.000
68	A	141	VAL	0	-0.044	-0.004	30.058	-0.203	-0.203	0.000	0.000	0.000	0.000
69	A	142	PRO	0	0.016	-0.008	33.401	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	143	ARG	1	0.897	0.929	33.933	-8.341	-8.341	0.000	0.000	0.000	0.000
71	A	144	ILE	0	0.047	0.047	29.665	0.158	0.158	0.000	0.000	0.000	0.000
72	A	145	SER	0	-0.014	-0.002	29.204	0.363	0.363	0.000	0.000	0.000	0.000
73	A	146	PHE	0	0.061	0.025	19.876	0.218	0.218	0.000	0.000	0.000	0.000
74	A	147	SER	0	0.013	0.008	24.501	0.336	0.336	0.000	0.000	0.000	0.000
75	A	148	PRO	0	0.063	0.028	24.631	0.510	0.510	0.000	0.000	0.000	0.000
76	A	149	TYR	0	0.022	0.016	17.689	0.064	0.064	0.000	0.000	0.000	0.000
77	A	150	GLN	0	-0.030	-0.024	20.155	0.152	0.152	0.000	0.000	0.000	0.000
78	A	151	ASP	-1	-0.805	-0.892	20.675	13.208	13.208	0.000	0.000	0.000	0.000
79	A	152	VAL	0	0.016	0.029	21.638	0.278	0.278	0.000	0.000	0.000	0.000
80	A	153	VAL	0	0.003	-0.002	16.209	0.445	0.445	0.000	0.000	0.000	0.000
81	A	154	ARG	1	0.816	0.889	17.918	-13.408	-13.408	0.000	0.000	0.000	0.000
82	A	155	THR	0	-0.026	-0.028	19.246	0.059	0.059	0.000	0.000	0.000	0.000
83	A	156	VAL	0	-0.016	-0.007	17.194	0.017	0.017	0.000	0.000	0.000	0.000
84	A	157	GLY	0	0.012	0.011	16.162	0.653	0.653	0.000	0.000	0.000	0.000
85	A	158	ASN	0	-0.010	-0.011	16.851	1.311	1.311	0.000	0.000	0.000	0.000
86	A	159	ALA	0	0.009	0.027	19.921	-0.632	-0.632	0.000	0.000	0.000	0.000
87	A	160	GLN	0	0.026	0.023	20.483	1.099	1.099	0.000	0.000	0.000	0.000
88	A	161	THR	0	-0.009	-0.022	19.798	0.145	0.145	0.000	0.000	0.000	0.000
89	A	162	ASP	-1	-0.859	-0.905	21.349	14.953	14.953	0.000	0.000	0.000	0.000
90	A	163	GLN	0	-0.034	-0.030	17.580	1.290	1.290	0.000	0.000	0.000	0.000
91	A	164	CYS	0	-0.060	-0.022	12.046	0.195	0.195	0.000	0.000	0.000	0.000
92	A	165	PRO	0	0.016	0.009	14.588	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	166	MET	0	-0.021	-0.009	10.161	-0.898	-0.898	0.000	0.000	0.000	0.000
94	A	167	SER	0	0.045	0.025	11.383	2.505	2.505	0.000	0.000	0.000	0.000
95	A	168	TYR	0	-0.001	-0.055	10.475	0.487	0.487	0.000	0.000	0.000	0.000
96	A	169	GLY	0	0.016	0.020	13.808	-0.343	-0.343	0.000	0.000	0.000	0.000
97	A	170	ARG	1	0.778	0.888	14.920	-18.557	-18.557	0.000	0.000	0.000	0.000
98	A	171	LEU	0	0.026	0.015	9.144	-0.484	-0.484	0.000	0.000	0.000	0.000
99	A	172	ILE	0	0.009	-0.001	13.038	-0.272	-0.272	0.000	0.000	0.000	0.000
100	A	173	GLY	0	0.014	0.007	15.434	-0.776	-0.776	0.000	0.000	0.000	0.000
101	A	174	LEU	0	-0.031	-0.025	14.266	-0.815	-0.815	0.000	0.000	0.000	0.000
102	A	175	ILE	0	0.013	0.004	10.864	-0.494	-0.494	0.000	0.000	0.000	0.000
103	A	176	SER	0	-0.047	-0.026	15.491	-1.079	-1.079	0.000	0.000	0.000	0.000
104	A	177	PHE	0	0.001	-0.003	18.981	-0.624	-0.624	0.000	0.000	0.000	0.000
105	A	178	GLY	0	0.036	0.018	18.064	-0.621	-0.621	0.000	0.000	0.000	0.000
106	A	179	GLY	0	0.017	-0.001	18.893	-0.442	-0.442	0.000	0.000	0.000	0.000
107	A	180	PHE	0	-0.019	-0.005	20.085	-0.559	-0.559	0.000	0.000	0.000	0.000
108	A	181	VAL	0	0.001	-0.005	22.380	-0.587	-0.587	0.000	0.000	0.000	0.000
109	A	182	ALA	0	0.002	-0.005	20.673	-0.470	-0.470	0.000	0.000	0.000	0.000
110	A	183	ALA	0	-0.010	-0.005	22.836	-0.450	-0.450	0.000	0.000	0.000	0.000
111	A	184	LYS	1	0.862	0.928	25.504	-10.858	-10.858	0.000	0.000	0.000	0.000
112	A	185	MET	0	-0.061	-0.030	24.593	-0.212	-0.212	0.000	0.000	0.000	0.000
113	A	186	MET	0	-0.022	-0.012	25.016	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	187	GLU	-1	-0.811	-0.884	27.933	9.948	9.948	0.000	0.000	0.000	0.000
115	A	188	SER	0	-0.003	0.000	30.732	-0.465	-0.465	0.000	0.000	0.000	0.000
116	A	189	VAL	0	0.033	0.005	31.092	0.278	0.278	0.000	0.000	0.000	0.000
117	A	190	GLU	-1	-0.935	-0.958	31.570	9.243	9.243	0.000	0.000	0.000	0.000
118	A	191	LEU	0	-0.039	-0.021	28.484	0.183	0.183	0.000	0.000	0.000	0.000
119	A	192	GLN	0	-0.018	-0.013	27.053	0.510	0.510	0.000	0.000	0.000	0.000
120	A	193	GLY	0	-0.002	0.004	25.837	0.471	0.471	0.000	0.000	0.000	0.000
121	A	194	GLN	0	-0.031	-0.026	24.913	0.806	0.806	0.000	0.000	0.000	0.000
122	A	195	VAL	0	0.044	0.026	21.381	0.693	0.693	0.000	0.000	0.000	0.000
123	A	196	ARG	1	0.952	0.977	19.784	-13.238	-13.238	0.000	0.000	0.000	0.000
124	A	197	ASN	0	-0.019	-0.014	19.031	0.958	0.958	0.000	0.000	0.000	0.000
125	A	198	LEU	0	0.014	0.019	18.791	0.929	0.929	0.000	0.000	0.000	0.000
126	A	199	PHE	0	0.047	0.031	14.551	0.852	0.852	0.000	0.000	0.000	0.000
127	A	200	VAL	0	0.017	0.019	14.411	1.644	1.644	0.000	0.000	0.000	0.000
128	A	201	TYR	0	-0.016	-0.008	13.979	1.383	1.383	0.000	0.000	0.000	0.000
129	A	202	THR	0	-0.007	-0.019	13.450	0.726	0.726	0.000	0.000	0.000	0.000
130	A	203	SER	0	-0.027	-0.040	9.953	2.855	2.855	0.000	0.000	0.000	0.000
131	A	204	LEU	0	0.032	0.012	9.642	2.774	2.774	0.000	0.000	0.000	0.000
132	A	205	PHE	0	-0.015	0.010	10.870	1.214	1.214	0.000	0.000	0.000	0.000
133	A	206	ILE	0	0.031	0.001	7.986	0.696	0.696	0.000	0.000	0.000	0.000
134	A	207	LYS	1	0.784	0.879	5.711	-33.307	-33.307	0.000	0.000	0.000	0.000
135	A	208	THR	0	-0.069	-0.043	7.104	2.219	2.219	0.000	0.000	0.000	0.000
136	A	209	ARG	1	0.836	0.919	9.466	-22.396	-22.396	0.000	0.000	0.000	0.000
137	A	210	ILE	0	0.043	0.043	4.605	-1.945	-1.828	-0.001	-0.008	-0.108	0.000
138	A	211	ARG	1	0.783	0.843	1.771	-136.986	-145.799	31.503	-12.844	-9.847	0.146
139	A	212	ASN	0	-0.026	-0.010	7.114	0.061	0.061	0.000	0.000	0.000	0.000
140	A	213	ASN	0	-0.010	-0.014	9.540	-4.617	-4.617	0.000	0.000	0.000	0.000
141	A	214	TRP	0	-0.035	-0.007	6.908	1.275	1.275	0.000	0.000	0.000	0.000
142	A	215	LYS	1	0.945	0.984	7.723	-30.421	-30.421	0.000	0.000	0.000	0.000
143	A	216	GLU	-1	-0.810	-0.924	10.093	29.461	29.461	0.000	0.000	0.000	0.000
144	A	217	HIS	0	0.005	-0.002	12.833	-2.148	-2.148	0.000	0.000	0.000	0.000
145	A	218	ASN	0	-0.042	-0.010	13.115	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	219	ARG	1	0.900	0.966	10.675	-23.110	-23.110	0.000	0.000	0.000	0.000
147	A	220	SER	0	0.011	-0.010	7.564	3.660	3.660	0.000	0.000	0.000	0.000
148	A	221	TRP	0	0.067	0.009	3.770	-9.166	-8.668	0.002	-0.209	-0.291	0.001
149	A	222	ASP	-1	-0.885	-0.925	8.080	21.763	21.763	0.000	0.000	0.000	0.000
150	A	223	ASP	-1	-0.780	-0.855	11.031	20.370	20.370	0.000	0.000	0.000	0.000
151	A	224	PHE	0	-0.033	-0.022	10.555	-1.486	-1.486	0.000	0.000	0.000	0.000
152	A	225	MET	0	0.003	0.010	11.493	-1.952	-1.952	0.000	0.000	0.000	0.000
153	A	226	THR	0	-0.006	0.002	13.785	-2.118	-2.118	0.000	0.000	0.000	0.000
154	A	227	LEU	0	-0.018	-0.016	16.174	-1.325	-1.325	0.000	0.000	0.000	0.000
155	A	228	GLY	0	0.036	0.008	16.290	-1.053	-1.053	0.000	0.000	0.000	0.000
156	A	229	LYS	1	0.796	0.863	17.515	-15.032	-15.032	0.000	0.000	0.000	0.000
157	A	230	GLN	0	-0.023	-0.003	19.635	-0.325	-0.325	0.000	0.000	0.000	0.000
158	A	231	MET	0	0.033	0.023	20.618	-0.497	-0.497	0.000	0.000	0.000	0.000
159	A	232	LYS	1	0.844	0.888	20.920	-14.650	-14.650	0.000	0.000	0.000	0.000
160	A	233	GLU	-1	-0.774	-0.866	22.769	12.766	12.766	0.000	0.000	0.000	0.000
161	A	234	ASP	-1	-0.908	-0.931	25.567	11.757	11.757	0.000	0.000	0.000	0.000
162	A	235	TYR	0	-0.047	-0.033	25.415	-0.609	-0.609	0.000	0.000	0.000	0.000
163	A	236	GLU	-1	-0.911	-0.921	25.010	12.878	12.878	0.000	0.000	0.000	0.000
164	A	237	ARG	1	0.851	0.925	28.402	-10.793	-10.793	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:GLU)