FMO DATABASE

FMODB ID: 8596Y

Calculation Name: 1T7S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T7S

Chain ID: A

ChEMBL ID:

UniProt ID: O44739

Base Structure: X-ray

Registration Date: 2023-06-22

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-869823.42927
FMO2-HF: Nuclear repulsion	816766.116254
FMO2-HF: Total energy	-53057.313016
FMO2-MP2: Total energy	-53210.827841

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:ASP)

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

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.
-36.295	-32.66	1.929	-2.481	-3.085	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.976

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

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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	ILE	0	-0.063	-0.014	3.865	-2.682	-0.493	-0.022	-1.297	-0.871	0.003
4	A	77	ILE	0	0.045	0.017	6.237	0.244	0.244	0.000	0.000	0.000	0.000
5	A	78	VAL	0	-0.037	-0.004	8.873	-0.908	-0.908	0.000	0.000	0.000	0.000
6	A	79	MET	0	0.026	0.005	12.634	-0.734	-0.734	0.000	0.000	0.000	0.000
7	A	80	GLY	0	0.001	0.009	15.713	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	81	GLY	0	-0.047	-0.035	18.969	-0.781	-0.781	0.000	0.000	0.000	0.000
9	A	82	LYS	1	0.949	0.980	20.843	-12.106	-12.106	0.000	0.000	0.000	0.000
10	A	83	ASN	0	0.027	0.017	18.946	0.123	0.123	0.000	0.000	0.000	0.000
11	A	84	ALA	0	0.012	0.007	13.984	0.162	0.162	0.000	0.000	0.000	0.000
12	A	85	LEU	0	-0.017	0.006	13.823	-0.487	-0.487	0.000	0.000	0.000	0.000
13	A	86	VAL	0	-0.019	-0.004	8.409	1.334	1.334	0.000	0.000	0.000	0.000
14	A	87	ASP	-1	-0.713	-0.849	5.301	40.682	40.682	0.000	0.000	0.000	0.000
15	A	88	ASP	-1	-0.860	-0.947	7.088	30.121	30.121	0.000	0.000	0.000	0.000
16	A	89	ALA	0	-0.026	-0.010	2.513	-0.633	0.089	1.530	-0.910	-1.342	0.005
17	A	90	GLY	0	0.043	0.000	4.562	-0.633	-0.597	-0.001	-0.013	-0.022	0.000
18	A	91	PHE	0	0.034	0.006	5.938	-3.042	-3.042	0.000	0.000	0.000	0.000
19	A	92	LYS	1	0.937	0.972	6.113	-44.555	-44.555	0.000	0.000	0.000	0.000
20	A	93	MET	0	-0.028	-0.016	2.610	-5.054	-4.366	0.422	-0.261	-0.850	0.000
21	A	94	LEU	0	0.039	0.009	7.646	-3.104	-3.104	0.000	0.000	0.000	0.000
22	A	95	MET	0	-0.013	0.006	10.779	-2.705	-2.705	0.000	0.000	0.000	0.000
23	A	96	GLN	0	-0.067	-0.032	9.879	-3.395	-3.395	0.000	0.000	0.000	0.000
24	A	97	TYR	0	-0.009	-0.002	11.836	-1.870	-1.870	0.000	0.000	0.000	0.000
25	A	98	GLU	-1	-0.748	-0.870	13.597	15.363	15.363	0.000	0.000	0.000	0.000
26	A	99	LYS	1	0.934	0.989	15.628	-20.662	-20.662	0.000	0.000	0.000	0.000
27	A	100	HIS	0	-0.021	-0.005	16.309	-1.376	-1.376	0.000	0.000	0.000	0.000
28	A	101	ASN	0	-0.001	-0.004	17.800	-1.483	-1.483	0.000	0.000	0.000	0.000
29	A	102	LEU	0	0.072	0.035	19.804	-0.871	-0.871	0.000	0.000	0.000	0.000
30	A	103	SER	0	0.002	0.007	21.016	-0.791	-0.791	0.000	0.000	0.000	0.000
31	A	104	ASN	0	-0.020	-0.028	20.403	-0.981	-0.981	0.000	0.000	0.000	0.000
32	A	105	LEU	0	0.039	0.029	23.576	-0.652	-0.652	0.000	0.000	0.000	0.000
33	A	106	GLN	0	0.000	-0.007	25.069	-0.317	-0.317	0.000	0.000	0.000	0.000
34	A	107	LYS	1	0.865	0.931	22.778	-14.238	-14.238	0.000	0.000	0.000	0.000
35	A	108	ALA	0	0.002	0.005	28.096	-0.416	-0.416	0.000	0.000	0.000	0.000
36	A	109	TYR	0	-0.018	-0.005	29.801	-0.424	-0.424	0.000	0.000	0.000	0.000
37	A	110	ASP	-1	-0.838	-0.912	31.433	9.199	9.199	0.000	0.000	0.000	0.000
38	A	111	LEU	0	-0.041	-0.014	32.686	-0.323	-0.323	0.000	0.000	0.000	0.000
39	A	112	ASN	0	0.042	0.005	32.951	-0.391	-0.391	0.000	0.000	0.000	0.000
40	A	113	LEU	0	0.016	0.019	35.744	-0.274	-0.274	0.000	0.000	0.000	0.000
41	A	114	ARG	1	0.856	0.916	34.151	-9.397	-9.397	0.000	0.000	0.000	0.000
42	A	115	ASP	-1	-0.815	-0.916	37.823	8.324	8.324	0.000	0.000	0.000	0.000
43	A	116	VAL	0	-0.051	-0.029	39.921	-0.228	-0.228	0.000	0.000	0.000	0.000
44	A	117	ALA	0	0.054	0.032	41.761	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	118	ASP	-1	-0.860	-0.901	42.994	7.084	7.084	0.000	0.000	0.000	0.000
46	A	119	LEU	0	-0.070	-0.027	44.414	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	120	GLU	-1	-0.934	-0.973	45.785	6.905	6.905	0.000	0.000	0.000	0.000
48	A	121	ARG	1	0.729	0.844	45.758	-7.079	-7.079	0.000	0.000	0.000	0.000
49	A	122	GLY	0	0.005	0.015	50.114	-0.148	-0.148	0.000	0.000	0.000	0.000
50	A	123	PHE	0	-0.026	-0.026	49.731	-0.123	-0.123	0.000	0.000	0.000	0.000
51	A	124	LEU	0	0.014	0.011	51.350	0.055	0.055	0.000	0.000	0.000	0.000
52	A	125	GLU	-1	-0.839	-0.912	52.573	6.135	6.135	0.000	0.000	0.000	0.000
53	A	126	LYS	1	1.035	1.020	52.553	-5.615	-5.615	0.000	0.000	0.000	0.000
54	A	127	PRO	0	0.010	-0.001	52.391	0.090	0.090	0.000	0.000	0.000	0.000
55	A	128	LYS	1	0.965	0.975	48.685	-6.292	-6.292	0.000	0.000	0.000	0.000
56	A	129	GLN	0	-0.017	-0.017	47.961	0.184	0.184	0.000	0.000	0.000	0.000
57	A	130	VAL	0	-0.001	0.003	47.523	0.143	0.143	0.000	0.000	0.000	0.000
58	A	131	GLU	-1	-0.879	-0.931	46.270	6.953	6.953	0.000	0.000	0.000	0.000
59	A	132	MET	0	-0.017	-0.008	41.599	0.206	0.206	0.000	0.000	0.000	0.000
60	A	133	GLY	0	0.061	0.032	42.717	0.200	0.200	0.000	0.000	0.000	0.000
61	A	134	LYS	1	0.880	0.927	42.671	-6.868	-6.868	0.000	0.000	0.000	0.000
62	A	135	LYS	1	0.836	0.910	40.130	-7.076	-7.076	0.000	0.000	0.000	0.000
63	A	136	LEU	0	0.023	0.009	38.322	0.293	0.293	0.000	0.000	0.000	0.000
64	A	137	GLU	-1	-0.811	-0.882	37.887	7.669	7.669	0.000	0.000	0.000	0.000
65	A	138	LYS	1	0.944	0.965	35.926	-8.360	-8.360	0.000	0.000	0.000	0.000
66	A	139	LYS	1	0.804	0.915	34.128	-8.731	-8.731	0.000	0.000	0.000	0.000
67	A	140	VAL	0	0.000	-0.006	33.199	0.330	0.330	0.000	0.000	0.000	0.000
68	A	141	LYS	1	0.880	0.930	33.803	-7.844	-7.844	0.000	0.000	0.000	0.000
69	A	142	TYR	0	-0.052	-0.038	26.112	0.106	0.106	0.000	0.000	0.000	0.000
70	A	143	PHE	0	-0.009	-0.014	28.584	0.369	0.369	0.000	0.000	0.000	0.000
71	A	144	ASN	0	-0.050	-0.028	28.752	0.359	0.359	0.000	0.000	0.000	0.000
72	A	145	GLU	-1	-0.858	-0.934	29.044	10.005	10.005	0.000	0.000	0.000	0.000
73	A	146	GLU	-1	-0.854	-0.876	23.743	13.250	13.250	0.000	0.000	0.000	0.000
74	A	147	ALA	0	-0.011	-0.013	24.760	0.504	0.504	0.000	0.000	0.000	0.000
75	A	148	GLU	-1	-0.861	-0.917	25.112	10.465	10.465	0.000	0.000	0.000	0.000
76	A	149	ARG	1	0.857	0.920	23.025	-12.084	-12.084	0.000	0.000	0.000	0.000
77	A	150	HIS	1	0.757	0.850	19.149	-14.265	-14.265	0.000	0.000	0.000	0.000
78	A	151	LEU	0	0.000	0.010	20.563	0.684	0.684	0.000	0.000	0.000	0.000
79	A	152	GLU	-1	-0.915	-0.959	22.025	12.233	12.233	0.000	0.000	0.000	0.000
80	A	153	THR	0	-0.083	-0.055	16.759	0.478	0.478	0.000	0.000	0.000	0.000
81	A	154	LEU	0	-0.096	-0.051	16.579	0.972	0.972	0.000	0.000	0.000	0.000
82	A	155	ASP	-1	-0.878	-0.940	18.469	13.674	13.674	0.000	0.000	0.000	0.000
83	A	156	GLY	0	-0.041	-0.002	19.981	-0.228	-0.228	0.000	0.000	0.000	0.000
84	A	157	MET	0	-0.048	-0.033	13.359	1.336	1.336	0.000	0.000	0.000	0.000
85	A	158	ASN	0	-0.040	-0.016	16.159	-0.355	-0.355	0.000	0.000	0.000	0.000
86	A	159	ILE	0	0.019	0.002	11.377	1.019	1.019	0.000	0.000	0.000	0.000
87	A	160	ILE	0	-0.067	-0.029	11.235	-1.704	-1.704	0.000	0.000	0.000	0.000
88	A	161	THR	0	0.038	0.009	11.066	1.647	1.647	0.000	0.000	0.000	0.000
89	A	162	GLU	-1	-0.833	-0.876	8.636	26.280	26.280	0.000	0.000	0.000	0.000
90	A	163	THR	0	-0.020	-0.031	12.721	-0.572	-0.572	0.000	0.000	0.000	0.000
91	A	164	THR	0	0.061	0.034	14.511	-0.602	-0.602	0.000	0.000	0.000	0.000
92	A	165	PRO	0	0.017	-0.003	16.019	-0.867	-0.867	0.000	0.000	0.000	0.000
93	A	166	GLU	-1	-0.911	-0.954	17.606	15.507	15.507	0.000	0.000	0.000	0.000
94	A	167	ASN	0	0.026	0.006	16.867	-1.153	-1.153	0.000	0.000	0.000	0.000
95	A	168	GLN	0	0.001	0.022	18.134	-1.002	-1.002	0.000	0.000	0.000	0.000
96	A	169	ALA	0	0.080	0.036	21.214	-0.519	-0.519	0.000	0.000	0.000	0.000
97	A	170	LYS	1	0.924	0.939	24.559	-9.792	-9.792	0.000	0.000	0.000	0.000
98	A	171	ARG	1	0.993	0.980	27.782	-9.375	-9.375	0.000	0.000	0.000	0.000
99	A	172	ASN	0	0.031	0.031	23.646	-0.709	-0.709	0.000	0.000	0.000	0.000
100	A	173	ARG	1	0.905	0.966	23.462	-12.233	-12.233	0.000	0.000	0.000	0.000
101	A	174	GLU	-1	-0.742	-0.855	26.144	10.108	10.108	0.000	0.000	0.000	0.000
102	A	175	LYS	1	0.901	0.957	28.005	-10.654	-10.654	0.000	0.000	0.000	0.000
103	A	176	ARG	1	0.925	0.960	22.436	-13.063	-13.063	0.000	0.000	0.000	0.000
104	A	177	LYS	1	0.873	0.922	27.342	-10.347	-10.347	0.000	0.000	0.000	0.000
105	A	178	THR	0	-0.010	-0.006	29.595	-0.251	-0.251	0.000	0.000	0.000	0.000
106	A	179	LEU	0	0.008	0.008	28.347	-0.179	-0.179	0.000	0.000	0.000	0.000
107	A	180	VAL	0	0.001	0.000	25.937	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	181	ASN	0	0.030	0.007	29.174	0.143	0.143	0.000	0.000	0.000	0.000
109	A	182	GLY	0	0.037	0.041	32.425	-0.257	-0.257	0.000	0.000	0.000	0.000
110	A	183	ILE	0	0.020	0.001	28.706	-0.181	-0.181	0.000	0.000	0.000	0.000
111	A	184	GLN	0	-0.009	-0.012	28.129	-0.312	-0.312	0.000	0.000	0.000	0.000
112	A	185	THR	0	-0.035	-0.021	32.582	-0.232	-0.232	0.000	0.000	0.000	0.000
113	A	186	LEU	0	0.011	-0.005	35.245	-0.190	-0.190	0.000	0.000	0.000	0.000
114	A	187	LEU	0	0.005	0.011	30.280	-0.140	-0.140	0.000	0.000	0.000	0.000
115	A	188	ASN	0	-0.019	0.000	34.945	-0.329	-0.329	0.000	0.000	0.000	0.000
116	A	189	GLN	0	0.016	-0.008	37.385	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	190	ASN	0	-0.026	-0.004	36.760	-0.292	-0.292	0.000	0.000	0.000	0.000
118	A	191	ASP	-1	-0.820	-0.914	35.845	8.317	8.317	0.000	0.000	0.000	0.000
119	A	192	ALA	0	-0.081	-0.035	39.086	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	193	LEU	0	-0.038	-0.024	42.172	-0.223	-0.223	0.000	0.000	0.000	0.000
121	A	194	LEU	0	0.068	0.025	38.328	-0.155	-0.155	0.000	0.000	0.000	0.000
122	A	195	ARG	1	0.886	0.957	39.656	-7.579	-7.579	0.000	0.000	0.000	0.000
123	A	196	ARG	1	0.937	0.979	44.163	-6.738	-6.738	0.000	0.000	0.000	0.000
124	A	197	LEU	0	-0.027	-0.011	44.483	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	198	GLN	0	-0.005	-0.027	41.516	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	199	GLU	-1	-0.906	-0.951	46.693	6.249	6.249	0.000	0.000	0.000	0.000
127	A	200	TYR	0	-0.078	-0.029	49.614	-0.157	-0.157	0.000	0.000	0.000	0.000
128	A	201	GLN	0	-0.053	-0.034	46.658	0.002	0.002	0.000	0.000	0.000	0.000
129	A	202	SER	0	-0.051	-0.005	50.363	-0.141	-0.141	0.000	0.000	0.000	0.000

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