FMO DATABASE

FMODB ID: 5JY6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1333044.424935
FMO2-HF: Nuclear repulsion	1277477.04703
FMO2-HF: Total energy	-55567.377905
FMO2-MP2: Total energy	-55732.016881

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.
-10.277	-9.346	22.504	-8.889	-14.542	-0.011

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 : -0.044 / q_NPA : -0.028

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	-0.045	-0.026	2.472	-0.044	2.489	1.462	-1.124	-2.870	0.000
4	B	67	LYS	1	0.950	0.991	4.889	2.319	2.448	-0.001	-0.024	-0.104	0.000
5	B	68	ASP	-1	-0.793	-0.911	7.264	-1.743	-1.743	0.000	0.000	0.000	0.000
6	B	69	LYS	1	0.920	0.968	7.563	0.837	0.837	0.000	0.000	0.000	0.000
7	B	70	SER	0	0.011	-0.010	9.746	0.278	0.278	0.000	0.000	0.000	0.000
8	B	71	LYS	1	0.873	0.949	2.445	5.953	6.726	0.361	-0.284	-0.849	0.002
9	B	72	VAL	0	-0.005	0.006	5.178	-0.927	-0.927	0.000	0.000	0.000	0.000
10	B	73	ALA	0	-0.048	-0.045	2.608	-5.001	-3.759	0.625	-0.752	-1.115	-0.001
11	B	74	GLY	0	0.019	0.000	2.478	-1.757	0.001	2.552	-1.732	-2.578	-0.023
12	B	75	TYR	0	-0.023	-0.001	5.203	-0.861	-0.751	-0.001	-0.006	-0.102	0.000
13	B	76	ILE	0	0.018	0.013	8.494	0.075	0.075	0.000	0.000	0.000	0.000
14	B	77	GLU	-1	-0.937	-0.972	11.784	0.630	0.630	0.000	0.000	0.000	0.000
15	B	78	ILE	0	-0.028	-0.026	14.799	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	79	PRO	0	0.062	0.022	18.116	-0.043	-0.043	0.000	0.000	0.000	0.000
17	B	80	ASP	-1	-0.846	-0.877	20.911	0.109	0.109	0.000	0.000	0.000	0.000
18	B	81	ALA	0	-0.082	-0.036	21.187	-0.022	-0.022	0.000	0.000	0.000	0.000
19	B	82	ASP	-1	-0.927	-0.953	21.372	0.100	0.100	0.000	0.000	0.000	0.000
20	B	83	ILE	0	-0.037	0.005	16.241	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	84	LYS	1	0.958	0.966	14.763	-0.156	-0.156	0.000	0.000	0.000	0.000
22	B	85	GLU	-1	-0.935	-0.963	13.305	-0.268	-0.268	0.000	0.000	0.000	0.000
23	B	86	PRO	0	-0.002	0.004	9.339	0.149	0.149	0.000	0.000	0.000	0.000
24	B	87	VAL	0	-0.003	0.003	7.240	-0.077	-0.077	0.000	0.000	0.000	0.000
25	B	88	TYR	0	0.011	-0.005	6.567	-1.125	-1.125	0.000	0.000	0.000	0.000
26	B	89	PRO	0	-0.022	-0.022	5.911	0.319	0.319	0.000	0.000	0.000	0.000
27	B	90	GLY	0	0.096	0.084	8.069	0.482	0.482	0.000	0.000	0.000	0.000
28	B	91	PRO	0	-0.050	-0.061	11.335	-0.183	-0.183	0.000	0.000	0.000	0.000
29	B	92	ALA	0	-0.004	0.012	14.187	-0.098	-0.098	0.000	0.000	0.000	0.000
30	B	93	THR	0	-0.024	-0.013	15.175	0.100	0.100	0.000	0.000	0.000	0.000
31	B	94	PRO	0	0.055	0.015	17.449	-0.059	-0.059	0.000	0.000	0.000	0.000
32	B	95	GLU	-1	-0.917	-0.959	17.203	-0.743	-0.743	0.000	0.000	0.000	0.000
33	B	96	GLN	0	-0.067	-0.033	10.994	0.165	0.165	0.000	0.000	0.000	0.000
34	B	97	LEU	0	0.058	0.027	14.481	-0.027	-0.027	0.000	0.000	0.000	0.000
35	B	98	ASN	0	-0.031	-0.018	16.384	0.099	0.099	0.000	0.000	0.000	0.000
36	B	99	ARG	1	0.821	0.941	11.843	1.513	1.513	0.000	0.000	0.000	0.000
37	B	100	GLY	0	0.019	0.000	13.762	0.083	0.083	0.000	0.000	0.000	0.000
38	B	101	VAL	0	0.044	0.044	11.622	-0.106	-0.106	0.000	0.000	0.000	0.000
39	B	102	SER	0	-0.053	-0.038	10.392	-0.310	-0.310	0.000	0.000	0.000	0.000
40	B	103	PHE	0	-0.008	-0.004	5.133	0.219	0.219	0.000	0.000	0.000	0.000
41	B	104	ALA	0	0.004	-0.007	10.685	0.019	0.019	0.000	0.000	0.000	0.000
42	B	105	GLU	-1	-0.936	-0.970	12.990	-0.571	-0.571	0.000	0.000	0.000	0.000
43	B	106	GLU	-1	-0.965	-0.996	11.707	-1.405	-1.405	0.000	0.000	0.000	0.000
44	B	107	ASN	0	-0.113	-0.056	8.401	-0.087	-0.087	0.000	0.000	0.000	0.000
45	B	108	GLU	-1	-0.697	-0.842	8.304	-0.611	-0.611	0.000	0.000	0.000	0.000
46	B	109	SER	0	0.019	0.000	6.660	-0.039	-0.039	0.000	0.000	0.000	0.000
47	B	110	LEU	0	0.013	0.009	4.671	-0.346	-0.245	-0.001	-0.003	-0.096	0.000
48	B	111	ASP	-1	-0.956	-0.984	6.793	0.921	0.921	0.000	0.000	0.000	0.000
49	B	112	ASP	-1	-0.852	-0.926	9.900	-0.196	-0.196	0.000	0.000	0.000	0.000
50	B	113	GLN	0	-0.123	-0.074	11.893	0.027	0.027	0.000	0.000	0.000	0.000
51	B	114	ASN	0	0.006	-0.021	14.454	0.041	0.041	0.000	0.000	0.000	0.000
52	B	115	ILE	0	0.033	0.073	8.230	-0.069	-0.069	0.000	0.000	0.000	0.000
53	B	116	SER	0	0.007	-0.012	11.903	0.134	0.134	0.000	0.000	0.000	0.000
54	B	117	ILE	0	-0.024	-0.009	9.719	-0.199	-0.199	0.000	0.000	0.000	0.000
55	B	118	ALA	0	-0.001	0.002	13.430	0.171	0.171	0.000	0.000	0.000	0.000
56	B	119	GLY	0	0.046	0.013	14.814	-0.118	-0.118	0.000	0.000	0.000	0.000
57	B	120	HIS	0	0.004	0.005	17.270	0.072	0.072	0.000	0.000	0.000	0.000
58	B	121	THR	0	-0.017	-0.003	20.635	0.031	0.031	0.000	0.000	0.000	0.000
59	B	122	PHE	0	0.021	0.009	23.525	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	123	ILE	0	0.029	0.011	26.123	0.014	0.014	0.000	0.000	0.000	0.000
61	B	124	ASP	-1	-0.909	-0.958	28.993	-0.176	-0.176	0.000	0.000	0.000	0.000
62	B	125	ARG	1	0.848	0.936	22.704	0.299	0.299	0.000	0.000	0.000	0.000
63	B	126	PRO	0	0.055	0.009	25.150	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	127	ASN	0	-0.039	-0.027	22.731	0.001	0.001	0.000	0.000	0.000	0.000
65	B	128	TYR	0	0.033	0.038	19.883	0.000	0.000	0.000	0.000	0.000	0.000
66	B	129	GLN	0	0.040	0.032	16.603	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	130	PHE	0	0.015	0.005	14.768	0.050	0.050	0.000	0.000	0.000	0.000
68	B	131	THR	0	-0.021	-0.011	19.971	0.020	0.020	0.000	0.000	0.000	0.000
69	B	132	ASN	0	-0.024	-0.029	22.955	0.002	0.002	0.000	0.000	0.000	0.000
70	B	133	LEU	0	0.051	0.038	19.416	0.035	0.035	0.000	0.000	0.000	0.000
71	B	134	LYS	1	0.897	0.954	22.682	0.076	0.076	0.000	0.000	0.000	0.000
72	B	135	ALA	0	-0.032	-0.014	25.595	0.011	0.011	0.000	0.000	0.000	0.000
73	B	136	ALA	0	-0.002	0.025	22.751	0.024	0.024	0.000	0.000	0.000	0.000
74	B	137	LYS	1	0.934	0.944	24.830	-0.107	-0.107	0.000	0.000	0.000	0.000
75	B	138	LYS	1	0.897	0.939	25.397	-0.031	-0.031	0.000	0.000	0.000	0.000
76	B	139	GLY	0	-0.053	-0.050	25.136	0.007	0.007	0.000	0.000	0.000	0.000
77	B	140	SER	0	-0.034	-0.042	22.873	0.014	0.014	0.000	0.000	0.000	0.000
78	B	141	MET	0	-0.039	-0.013	18.606	-0.026	-0.026	0.000	0.000	0.000	0.000
79	B	142	VAL	0	0.005	0.004	14.466	-0.009	-0.009	0.000	0.000	0.000	0.000
80	B	143	TYR	0	-0.003	-0.015	13.669	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	144	PHE	0	0.027	0.014	6.362	0.043	0.043	0.000	0.000	0.000	0.000
82	B	145	LYS	1	0.941	0.974	6.417	-3.179	-3.179	0.000	0.000	0.000	0.000
83	B	146	VAL	0	0.053	0.031	1.785	2.743	-5.199	15.796	-4.104	-3.750	-0.006
84	B	147	GLY	0	0.032	0.026	2.487	-4.170	-1.955	1.580	-1.205	-2.590	0.012
85	B	148	ASN	0	-0.075	-0.053	3.387	-2.667	-2.655	0.131	0.345	-0.488	0.005
86	B	149	GLU	-1	-0.898	-0.951	5.584	0.451	0.451	0.000	0.000	0.000	0.000
87	B	150	THR	0	-0.045	-0.013	7.302	0.171	0.171	0.000	0.000	0.000	0.000
88	B	151	ARG	1	0.928	0.977	9.466	-0.659	-0.659	0.000	0.000	0.000	0.000
89	B	152	LYS	1	0.944	0.967	11.642	-0.444	-0.444	0.000	0.000	0.000	0.000
90	B	153	TYR	0	0.021	0.013	10.524	-0.038	-0.038	0.000	0.000	0.000	0.000
91	B	154	LYS	1	0.962	0.982	16.982	-0.126	-0.126	0.000	0.000	0.000	0.000
92	B	155	MET	0	-0.005	0.018	19.676	-0.031	-0.031	0.000	0.000	0.000	0.000
93	B	156	THR	0	-0.003	-0.005	22.191	0.015	0.015	0.000	0.000	0.000	0.000
94	B	157	SER	0	-0.027	-0.052	24.688	0.004	0.004	0.000	0.000	0.000	0.000
95	B	158	ILE	0	0.020	0.026	24.403	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	159	ARG	1	0.914	0.962	24.148	0.019	0.019	0.000	0.000	0.000	0.000
97	B	160	ASP	-1	-0.884	-0.941	24.968	-0.123	-0.123	0.000	0.000	0.000	0.000
98	B	161	VAL	0	-0.023	-0.001	25.855	0.009	0.009	0.000	0.000	0.000	0.000
99	B	162	LYS	1	0.938	0.964	26.312	0.112	0.112	0.000	0.000	0.000	0.000
100	B	163	PRO	0	0.032	0.014	24.240	0.015	0.015	0.000	0.000	0.000	0.000
101	B	164	THR	0	-0.017	-0.004	26.209	0.001	0.001	0.000	0.000	0.000	0.000
102	B	165	ASP	-1	-0.919	-0.960	29.452	-0.115	-0.115	0.000	0.000	0.000	0.000
103	B	166	VAL	0	-0.071	-0.037	26.036	0.018	0.018	0.000	0.000	0.000	0.000
104	B	167	GLY	0	0.036	0.018	26.357	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	168	VAL	0	0.005	0.021	22.195	0.012	0.012	0.000	0.000	0.000	0.000
106	B	169	LEU	0	-0.012	0.002	16.886	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	170	ASP	-1	-0.906	-0.957	19.835	-0.153	-0.153	0.000	0.000	0.000	0.000
108	B	171	GLU	-1	-0.857	-0.963	19.723	-0.095	-0.095	0.000	0.000	0.000	0.000
109	B	172	GLN	0	-0.002	0.003	21.645	0.014	0.014	0.000	0.000	0.000	0.000
110	B	173	LYS	1	0.817	0.911	18.656	0.083	0.083	0.000	0.000	0.000	0.000
111	B	174	GLY	0	0.004	-0.003	22.329	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	175	LYS	1	0.910	0.968	21.241	-0.076	-0.076	0.000	0.000	0.000	0.000
113	B	176	ASP	-1	-0.918	-0.950	19.808	0.140	0.140	0.000	0.000	0.000	0.000
114	B	177	LYS	1	0.894	0.970	12.893	-0.240	-0.240	0.000	0.000	0.000	0.000
115	B	178	GLN	0	-0.036	-0.037	15.304	-0.014	-0.014	0.000	0.000	0.000	0.000
116	B	179	LEU	0	0.015	0.017	11.908	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	180	THR	0	-0.044	-0.026	14.910	0.063	0.063	0.000	0.000	0.000	0.000
118	B	181	LEU	0	-0.021	-0.010	14.782	-0.079	-0.079	0.000	0.000	0.000	0.000
119	B	182	ILE	0	-0.007	-0.030	17.271	0.051	0.051	0.000	0.000	0.000	0.000
120	B	183	THR	0	-0.008	-0.004	18.650	-0.042	-0.042	0.000	0.000	0.000	0.000
121	B	184	ALA	0	-0.036	-0.027	21.009	0.011	0.011	0.000	0.000	0.000	0.000
122	B	185	ASP	-1	-0.823	-0.927	22.633	-0.244	-0.244	0.000	0.000	0.000	0.000
123	B	186	ASP	-1	-0.920	-0.978	25.805	-0.214	-0.214	0.000	0.000	0.000	0.000
124	B	187	TYR	0	-0.001	0.006	24.245	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	188	ASN	0	-0.047	-0.020	27.346	0.016	0.016	0.000	0.000	0.000	0.000
126	B	189	GLU	-1	-0.913	-0.975	28.879	-0.357	-0.357	0.000	0.000	0.000	0.000
127	B	190	LYS	1	0.916	0.965	29.662	0.205	0.205	0.000	0.000	0.000	0.000
128	B	191	THR	0	-0.024	-0.027	29.695	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	192	GLY	0	0.055	0.049	25.976	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	193	VAL	0	-0.049	-0.023	24.625	-0.042	-0.042	0.000	0.000	0.000	0.000
131	B	194	TRP	0	-0.028	-0.004	20.911	0.025	0.025	0.000	0.000	0.000	0.000
132	B	195	GLU	-1	-0.819	-0.921	25.762	-0.234	-0.234	0.000	0.000	0.000	0.000
133	B	196	LYS	1	0.814	0.921	27.854	0.203	0.203	0.000	0.000	0.000	0.000
134	B	197	ARG	1	0.972	0.986	23.471	0.367	0.367	0.000	0.000	0.000	0.000
135	B	198	LYS	1	0.847	0.938	23.889	0.192	0.192	0.000	0.000	0.000	0.000
136	B	199	ILE	0	0.056	0.030	21.376	-0.036	-0.036	0.000	0.000	0.000	0.000
137	B	200	PHE	0	0.012	-0.010	20.402	0.047	0.047	0.000	0.000	0.000	0.000
138	B	201	VAL	0	0.035	0.034	19.636	-0.025	-0.025	0.000	0.000	0.000	0.000
139	B	202	ALA	0	0.009	0.006	17.461	0.033	0.033	0.000	0.000	0.000	0.000
140	B	203	THR	0	0.007	0.001	17.845	-0.014	-0.014	0.000	0.000	0.000	0.000
141	B	204	GLU	-1	-0.881	-0.951	13.864	0.345	0.345	0.000	0.000	0.000	0.000
142	B	205	VAL	0	-0.067	-0.024	17.168	0.017	0.017	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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