FMO DATABASE

FMODB ID: VQNG1

Calculation Name: 1T2O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T2O

Chain ID: B

ChEMBL ID:

UniProt ID: Q2FV99

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1334340.318602
FMO2-HF: Nuclear repulsion	1278770.846182
FMO2-HF: Total energy	-55569.47242
FMO2-MP2: Total energy	-55733.981219

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(B:64:GLN)

Summations of interaction energy for fragment #1(B:64:GLN)

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.
-64.491	-66.756	34.638	-15.379	-16.993	-0.027

Interaction energy analysis for fragmet #1(B:64:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.040

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	B	66	PRO	0	-0.073	-0.028	2.613	0.374	3.678	0.715	-1.354	-2.665	0.008
4	B	67	LYS	1	0.918	0.951	4.554	-1.606	-1.559	-0.001	-0.015	-0.031	0.000
5	B	68	ASP	-1	-0.844	-0.914	7.794	0.810	0.810	0.000	0.000	0.000	0.000
6	B	69	LYS	1	0.812	0.868	7.850	0.322	0.322	0.000	0.000	0.000	0.000
7	B	70	SER	0	0.039	0.027	9.641	-0.539	-0.539	0.000	0.000	0.000	0.000
8	B	71	LYS	1	0.861	0.944	1.805	-34.481	-36.298	10.010	-4.468	-3.725	0.061
9	B	72	VAL	0	0.010	0.006	4.353	-0.532	-0.362	-0.001	-0.074	-0.095	0.000
10	B	73	ALA	0	0.001	-0.015	2.216	-8.075	-7.212	4.862	-2.609	-3.116	-0.027
11	B	74	GLY	0	0.004	0.000	1.831	-19.511	-22.504	11.318	-4.264	-4.060	-0.068
12	B	75	TYR	0	-0.014	0.002	4.241	1.519	1.713	-0.001	-0.068	-0.125	0.000
13	B	76	ILE	0	-0.002	-0.001	7.854	0.040	0.040	0.000	0.000	0.000	0.000
14	B	77	GLU	-1	-0.925	-0.957	11.300	-1.076	-1.076	0.000	0.000	0.000	0.000
15	B	78	ILE	0	-0.008	-0.011	14.674	0.053	0.053	0.000	0.000	0.000	0.000
16	B	79	PRO	0	0.051	0.019	18.228	0.079	0.079	0.000	0.000	0.000	0.000
17	B	80	ASP	-1	-0.796	-0.863	20.973	-0.540	-0.540	0.000	0.000	0.000	0.000
18	B	81	ALA	0	-0.034	-0.009	20.845	0.048	0.048	0.000	0.000	0.000	0.000
19	B	82	ASP	-1	-0.829	-0.894	21.034	-0.737	-0.737	0.000	0.000	0.000	0.000
20	B	83	ILE	0	0.014	0.033	15.553	-0.019	-0.019	0.000	0.000	0.000	0.000
21	B	84	LYS	1	0.824	0.885	14.476	0.859	0.859	0.000	0.000	0.000	0.000
22	B	85	GLU	-1	-0.830	-0.917	12.569	-1.310	-1.310	0.000	0.000	0.000	0.000
23	B	86	PRO	0	-0.031	-0.011	8.394	-0.494	-0.494	0.000	0.000	0.000	0.000
24	B	87	VAL	0	0.001	-0.003	6.974	0.479	0.479	0.000	0.000	0.000	0.000
25	B	88	TYR	0	0.004	0.000	6.014	-2.139	-2.139	0.000	0.000	0.000	0.000
26	B	89	PRO	0	-0.001	-0.005	6.055	-0.042	-0.042	0.000	0.000	0.000	0.000
27	B	90	GLY	0	0.075	0.080	8.630	0.300	0.300	0.000	0.000	0.000	0.000
28	B	91	PRO	0	-0.023	-0.035	12.282	0.215	0.215	0.000	0.000	0.000	0.000
29	B	92	ALA	0	-0.003	0.018	14.993	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	93	THR	0	-0.066	-0.057	15.998	0.063	0.063	0.000	0.000	0.000	0.000
31	B	94	PRO	0	0.048	0.017	17.429	-0.099	-0.099	0.000	0.000	0.000	0.000
32	B	95	GLU	-1	-0.840	-0.901	17.010	-0.430	-0.430	0.000	0.000	0.000	0.000
33	B	96	GLN	0	-0.089	-0.049	10.737	0.225	0.225	0.000	0.000	0.000	0.000
34	B	97	LEU	0	0.049	0.022	13.909	-0.135	-0.135	0.000	0.000	0.000	0.000
35	B	98	ASN	0	-0.041	-0.023	16.153	-0.053	-0.053	0.000	0.000	0.000	0.000
36	B	99	ARG	1	0.832	0.928	11.168	0.588	0.588	0.000	0.000	0.000	0.000
37	B	100	GLY	0	0.010	-0.001	12.577	-0.068	-0.068	0.000	0.000	0.000	0.000
38	B	101	VAL	0	0.018	0.025	11.809	0.047	0.047	0.000	0.000	0.000	0.000
39	B	102	SER	0	-0.031	-0.015	10.404	-0.391	-0.391	0.000	0.000	0.000	0.000
40	B	103	PHE	0	-0.012	-0.012	6.138	-0.051	-0.051	0.000	0.000	0.000	0.000
41	B	104	ALA	0	0.000	0.004	11.352	0.245	0.245	0.000	0.000	0.000	0.000
42	B	105	GLU	-1	-0.934	-0.969	13.581	-0.404	-0.404	0.000	0.000	0.000	0.000
43	B	106	GLU	-1	-0.854	-0.922	10.678	-0.345	-0.345	0.000	0.000	0.000	0.000
44	B	107	ASN	0	-0.061	-0.049	7.927	0.202	0.202	0.000	0.000	0.000	0.000
45	B	108	GLU	-1	-0.699	-0.844	8.976	-1.169	-1.169	0.000	0.000	0.000	0.000
46	B	109	SER	0	0.019	0.009	7.456	-0.137	-0.137	0.000	0.000	0.000	0.000
47	B	110	LEU	0	-0.012	-0.016	4.365	-0.378	-0.276	-0.001	-0.007	-0.094	0.000
48	B	111	ASP	-1	-0.795	-0.872	7.106	-0.530	-0.530	0.000	0.000	0.000	0.000
49	B	112	ASP	-1	-0.840	-0.899	10.337	-0.351	-0.351	0.000	0.000	0.000	0.000
50	B	113	GLN	0	-0.078	-0.063	12.600	-0.062	-0.062	0.000	0.000	0.000	0.000
51	B	114	ASN	0	-0.020	-0.015	14.864	-0.022	-0.022	0.000	0.000	0.000	0.000
52	B	115	ILE	0	0.009	0.045	8.507	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	116	SER	0	0.005	-0.015	12.338	0.116	0.116	0.000	0.000	0.000	0.000
54	B	117	ILE	0	-0.036	-0.016	10.620	-0.220	-0.220	0.000	0.000	0.000	0.000
55	B	118	ALA	0	0.002	-0.010	13.754	0.226	0.226	0.000	0.000	0.000	0.000
56	B	119	GLY	0	0.053	0.019	14.770	-0.194	-0.194	0.000	0.000	0.000	0.000
57	B	120	HIS	0	0.013	0.022	17.129	0.079	0.079	0.000	0.000	0.000	0.000
58	B	121	THR	0	-0.032	-0.024	20.355	-0.063	-0.063	0.000	0.000	0.000	0.000
59	B	122	PHE	0	0.022	0.013	22.381	0.043	0.043	0.000	0.000	0.000	0.000
60	B	123	ILE	0	0.015	-0.001	25.521	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	124	ASP	-1	-0.842	-0.908	28.036	-0.400	-0.400	0.000	0.000	0.000	0.000
62	B	125	ARG	1	0.832	0.908	22.491	0.511	0.511	0.000	0.000	0.000	0.000
63	B	126	PRO	0	0.035	0.002	24.210	-0.057	-0.057	0.000	0.000	0.000	0.000
64	B	127	ASN	0	-0.057	-0.045	21.599	0.022	0.022	0.000	0.000	0.000	0.000
65	B	128	TYR	0	0.000	0.016	18.552	-0.077	-0.077	0.000	0.000	0.000	0.000
66	B	129	GLN	0	0.017	0.021	15.926	0.017	0.017	0.000	0.000	0.000	0.000
67	B	130	PHE	0	-0.016	-0.012	14.808	-0.043	-0.043	0.000	0.000	0.000	0.000
68	B	131	THR	0	-0.042	-0.012	19.583	0.092	0.092	0.000	0.000	0.000	0.000
69	B	132	ASN	0	-0.012	-0.018	22.152	0.093	0.093	0.000	0.000	0.000	0.000
70	B	133	LEU	0	0.011	0.014	19.270	0.007	0.007	0.000	0.000	0.000	0.000
71	B	134	LYS	1	0.902	0.952	22.221	0.464	0.464	0.000	0.000	0.000	0.000
72	B	135	ALA	0	-0.006	0.008	25.080	0.040	0.040	0.000	0.000	0.000	0.000
73	B	136	ALA	0	0.000	0.026	22.501	0.018	0.018	0.000	0.000	0.000	0.000
74	B	137	LYS	1	0.875	0.912	24.617	0.565	0.565	0.000	0.000	0.000	0.000
75	B	138	LYS	1	0.882	0.931	25.977	0.367	0.367	0.000	0.000	0.000	0.000
76	B	139	GLY	0	-0.007	-0.014	25.526	0.028	0.028	0.000	0.000	0.000	0.000
77	B	140	SER	0	-0.046	-0.044	22.617	0.003	0.003	0.000	0.000	0.000	0.000
78	B	141	MET	0	-0.024	-0.002	18.952	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	142	VAL	0	-0.005	0.000	15.155	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	143	TYR	0	-0.005	-0.009	14.068	0.090	0.090	0.000	0.000	0.000	0.000
81	B	144	PHE	0	0.056	0.015	6.946	-0.199	-0.199	0.000	0.000	0.000	0.000
82	B	145	LYS	1	0.859	0.939	7.110	2.766	2.766	0.000	0.000	0.000	0.000
83	B	146	VAL	0	0.035	0.020	1.918	-1.375	-4.266	7.713	-2.333	-2.489	-0.001
84	B	147	GLY	0	0.013	0.011	3.451	1.006	1.579	0.021	-0.161	-0.433	0.000
85	B	148	ASN	0	-0.009	-0.018	4.002	0.423	0.606	0.003	-0.026	-0.160	0.000
86	B	149	GLU	-1	-0.778	-0.874	5.547	-0.887	-0.887	0.000	0.000	0.000	0.000
87	B	150	THR	0	-0.044	-0.028	7.430	-0.798	-0.798	0.000	0.000	0.000	0.000
88	B	151	ARG	1	0.775	0.877	9.194	1.268	1.268	0.000	0.000	0.000	0.000
89	B	152	LYS	1	0.951	0.970	11.830	0.592	0.592	0.000	0.000	0.000	0.000
90	B	153	TYR	0	-0.001	-0.020	11.872	0.030	0.030	0.000	0.000	0.000	0.000
91	B	154	LYS	1	0.924	0.965	17.272	0.574	0.574	0.000	0.000	0.000	0.000
92	B	155	MET	0	-0.009	0.013	19.711	0.054	0.054	0.000	0.000	0.000	0.000
93	B	156	THR	0	-0.013	-0.014	22.601	0.085	0.085	0.000	0.000	0.000	0.000
94	B	157	SER	0	-0.006	-0.038	25.246	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	158	ILE	0	0.014	0.029	25.200	0.016	0.016	0.000	0.000	0.000	0.000
96	B	159	ARG	1	0.859	0.920	24.309	0.489	0.489	0.000	0.000	0.000	0.000
97	B	160	ASP	-1	-0.827	-0.903	25.491	-0.434	-0.434	0.000	0.000	0.000	0.000
98	B	161	VAL	0	0.003	0.033	26.879	0.041	0.041	0.000	0.000	0.000	0.000
99	B	162	LYS	1	0.869	0.903	27.169	0.284	0.284	0.000	0.000	0.000	0.000
100	B	163	PRO	0	0.014	0.003	24.997	0.003	0.003	0.000	0.000	0.000	0.000
101	B	164	THR	0	-0.001	-0.005	26.842	0.007	0.007	0.000	0.000	0.000	0.000
102	B	165	ASP	-1	-0.828	-0.880	29.981	-0.314	-0.314	0.000	0.000	0.000	0.000
103	B	166	VAL	0	-0.046	-0.034	26.901	0.003	0.003	0.000	0.000	0.000	0.000
104	B	167	GLY	0	0.009	0.005	26.782	0.019	0.019	0.000	0.000	0.000	0.000
105	B	168	VAL	0	-0.047	-0.015	23.726	-0.013	-0.013	0.000	0.000	0.000	0.000
106	B	169	LEU	0	0.030	0.016	17.368	-0.045	-0.045	0.000	0.000	0.000	0.000
107	B	170	ASP	-1	-0.877	-0.910	19.711	-0.353	-0.353	0.000	0.000	0.000	0.000
108	B	171	GLU	-1	-0.803	-0.932	20.179	-0.230	-0.230	0.000	0.000	0.000	0.000
109	B	172	GLN	0	-0.009	0.013	22.773	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	173	LYS	1	0.806	0.893	18.648	0.498	0.498	0.000	0.000	0.000	0.000
111	B	174	GLY	0	0.017	0.000	24.179	-0.010	-0.010	0.000	0.000	0.000	0.000
112	B	175	LYS	1	0.850	0.933	21.540	0.198	0.198	0.000	0.000	0.000	0.000
113	B	176	ASP	-1	-0.916	-0.945	20.169	-0.414	-0.414	0.000	0.000	0.000	0.000
114	B	177	LYS	1	0.785	0.898	12.930	0.486	0.486	0.000	0.000	0.000	0.000
115	B	178	GLN	0	-0.023	-0.012	16.147	0.035	0.035	0.000	0.000	0.000	0.000
116	B	179	LEU	0	0.004	0.012	12.651	-0.074	-0.074	0.000	0.000	0.000	0.000
117	B	180	THR	0	-0.046	-0.046	15.595	0.133	0.133	0.000	0.000	0.000	0.000
118	B	181	LEU	0	0.017	0.008	15.391	-0.093	-0.093	0.000	0.000	0.000	0.000
119	B	182	ILE	0	-0.033	-0.028	17.696	0.146	0.146	0.000	0.000	0.000	0.000
120	B	183	THR	0	0.004	-0.005	18.990	-0.082	-0.082	0.000	0.000	0.000	0.000
121	B	184	ALA	0	-0.014	-0.010	21.102	0.058	0.058	0.000	0.000	0.000	0.000
122	B	185	ASP	-1	-0.761	-0.885	22.791	-0.447	-0.447	0.000	0.000	0.000	0.000
123	B	186	ASP	-1	-0.856	-0.931	25.788	-0.325	-0.325	0.000	0.000	0.000	0.000
124	B	187	TYR	0	-0.071	-0.036	24.941	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	188	ASN	0	-0.048	-0.040	27.209	0.043	0.043	0.000	0.000	0.000	0.000
126	B	189	GLU	-1	-0.821	-0.916	27.995	-0.252	-0.252	0.000	0.000	0.000	0.000
127	B	190	LYS	1	0.886	0.956	29.967	0.170	0.170	0.000	0.000	0.000	0.000
128	B	191	THR	0	-0.024	-0.029	30.047	0.011	0.011	0.000	0.000	0.000	0.000
129	B	192	GLY	0	0.041	0.040	25.968	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	193	VAL	0	-0.059	-0.020	24.760	-0.052	-0.052	0.000	0.000	0.000	0.000
131	B	194	TRP	0	-0.018	-0.013	21.819	-0.017	-0.017	0.000	0.000	0.000	0.000
132	B	195	GLU	-1	-0.819	-0.902	26.189	-0.303	-0.303	0.000	0.000	0.000	0.000
133	B	196	LYS	1	0.710	0.845	27.720	0.368	0.368	0.000	0.000	0.000	0.000
134	B	197	ARG	1	0.951	0.979	22.692	0.450	0.450	0.000	0.000	0.000	0.000
135	B	198	LYS	1	0.769	0.868	24.155	0.490	0.490	0.000	0.000	0.000	0.000
136	B	199	ILE	0	0.016	0.009	21.875	-0.067	-0.067	0.000	0.000	0.000	0.000
137	B	200	PHE	0	0.001	-0.024	20.892	0.059	0.059	0.000	0.000	0.000	0.000
138	B	201	VAL	0	0.021	0.029	20.155	-0.086	-0.086	0.000	0.000	0.000	0.000
139	B	202	ALA	0	0.005	0.005	18.089	0.061	0.061	0.000	0.000	0.000	0.000
140	B	203	THR	0	0.028	0.021	18.629	-0.009	-0.009	0.000	0.000	0.000	0.000
141	B	204	GLU	-1	-0.811	-0.902	13.401	-0.968	-0.968	0.000	0.000	0.000	0.000
142	B	205	VAL	0	-0.041	-0.021	17.386	0.079	0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:64:GLN)