FMO DATABASE

FMODB ID: M317Z

Calculation Name: 1T1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3M0

Base Structure: X-ray

Registration Date: 2023-06-20

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1023628.187105
FMO2-HF: Nuclear repulsion	975057.678233
FMO2-HF: Total energy	-48570.508872
FMO2-MP2: Total energy	-48709.723694

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-74.021	-72.317	-0.01	-0.535	-1.159	0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.930 / q_NPA : 0.943

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	2	ARG	1	0.759	0.835	3.817	36.985	38.504	-0.009	-0.508	-1.002	0.001
4	A	3	LYS	1	0.951	0.976	5.915	34.740	34.740	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.044	0.022	8.536	0.959	0.959	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.041	0.038	11.707	0.878	0.878	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.021	-0.022	15.409	-0.301	-0.301	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.036	0.023	16.776	0.828	0.828	0.000	0.000	0.000	0.000
9	A	8	CYS	0	-0.009	-0.013	20.137	-0.274	-0.274	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.037	0.002	22.906	0.404	0.404	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.027	-0.033	26.536	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.026	0.001	28.803	0.254	0.254	0.000	0.000	0.000	0.000
13	A	12	HIS	0	0.045	0.016	32.446	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.081	-0.043	34.962	0.073	0.073	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.827	-0.915	37.364	-8.044	-8.044	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.035	0.007	36.140	-0.263	-0.263	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.877	-0.937	34.861	-9.224	-9.224	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.006	0.000	32.229	-0.315	-0.315	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.064	-0.027	31.232	-0.386	-0.386	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.845	-0.925	30.177	-10.233	-10.233	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.010	-0.016	29.886	-0.354	-0.354	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.803	0.903	27.132	9.839	9.839	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.022	0.019	25.573	-0.628	-0.628	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.876	0.942	25.158	10.187	10.187	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.022	0.016	24.274	-0.455	-0.455	0.000	0.000	0.000	0.000
26	A	25	CYS	0	0.022	-0.007	20.653	-0.756	-0.756	0.000	0.000	0.000	0.000
27	A	26	ASN	0	-0.020	0.001	20.302	-1.051	-1.051	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.928	-0.953	20.492	-14.551	-14.551	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.020	-0.003	16.307	-0.870	-0.870	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.036	0.010	16.014	-1.401	-1.401	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.016	-0.008	15.708	-1.235	-1.235	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.056	-0.031	13.286	-0.839	-0.839	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.018	0.020	10.546	-1.739	-1.739	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.002	-0.006	11.181	-2.280	-2.280	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.904	0.951	12.206	16.897	16.897	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.057	-0.016	8.492	-0.759	-0.759	0.000	0.000	0.000	0.000
37	A	36	GLY	0	-0.014	-0.001	8.154	-4.316	-4.316	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.009	0.003	4.617	-4.833	-4.648	-0.001	-0.027	-0.157	0.000
39	A	38	VAL	0	-0.010	-0.004	8.523	2.802	2.802	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.006	-0.001	10.790	-0.661	-0.661	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.027	0.019	13.606	0.832	0.832	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.013	-0.044	16.839	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.001	-0.004	19.034	0.598	0.598	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.051	0.016	21.960	0.508	0.508	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.034	-0.002	21.717	0.176	0.176	0.000	0.000	0.000	0.000
46	A	45	MET	0	-0.005	0.004	22.739	0.210	0.210	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.009	-0.005	24.634	0.567	0.567	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.055	0.078	27.268	0.385	0.385	0.000	0.000	0.000	0.000
49	A	48	PRO	0	-0.019	-0.025	27.829	0.416	0.416	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.028	0.018	27.681	0.304	0.304	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.041	0.011	30.239	0.415	0.415	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.059	-0.012	33.140	0.330	0.330	0.000	0.000	0.000	0.000
53	A	52	CYS	0	-0.105	-0.055	34.667	0.285	0.285	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.021	0.004	33.513	0.133	0.133	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.004	-0.003	37.495	0.033	0.033	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.922	-0.965	40.022	-7.708	-7.708	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.056	-0.011	37.062	0.119	0.119	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.836	-0.918	39.687	-7.740	-7.740	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.954	0.952	34.946	8.255	8.255	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.023	-0.002	35.199	-0.277	-0.277	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.006	0.008	35.972	-0.180	-0.180	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.011	0.013	32.063	-0.184	-0.184	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.001	-0.005	31.298	-0.275	-0.275	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.927	0.951	31.054	8.139	8.139	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.011	0.006	32.276	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	65	TRP	0	-0.001	-0.015	25.953	-0.320	-0.320	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.029	0.021	27.240	-0.394	-0.394	0.000	0.000	0.000	0.000
68	A	67	PRO	0	-0.011	-0.011	26.643	-0.371	-0.371	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.006	0.009	24.722	-0.315	-0.315	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.769	-0.905	22.933	-12.487	-12.487	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.012	-0.002	21.690	-0.642	-0.642	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.003	0.019	19.808	-0.461	-0.461	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.014	-0.009	17.976	-0.451	-0.451	0.000	0.000	0.000	0.000
74	A	73	MET	0	-0.059	-0.031	17.073	-0.755	-0.755	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.936	-0.958	17.086	-14.538	-14.538	0.000	0.000	0.000	0.000
76	A	75	HIS	1	0.808	0.894	15.487	14.705	14.705	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.081	-0.027	12.437	-1.340	-1.340	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.914	-0.979	8.576	-22.792	-22.792	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.829	-0.881	7.892	-30.400	-30.400	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.030	0.004	12.015	0.376	0.376	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.012	-0.004	10.815	-0.288	-0.288	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.010	-0.006	15.064	0.717	0.717	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.013	-0.003	18.767	-0.171	-0.171	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.807	-0.895	20.145	-13.569	-13.569	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.001	0.007	22.729	0.413	0.413	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.035	-0.008	25.670	0.104	0.104	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.029	0.006	29.206	0.074	0.074	0.000	0.000	0.000	0.000
88	A	87	TRP	0	0.011	0.003	23.701	0.191	0.191	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.946	0.977	26.640	10.785	10.785	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.930	-0.956	28.346	-9.168	-9.168	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.062	-0.019	26.558	0.309	0.309	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.017	-0.006	28.182	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.013	0.008	26.196	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.065	0.030	22.610	-0.190	-0.190	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.918	0.965	23.563	9.862	9.862	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.838	0.913	24.780	11.449	11.449	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.820	-0.909	20.458	-13.192	-13.192	0.000	0.000	0.000	0.000
98	A	97	MET	0	-0.010	-0.016	20.167	-0.278	-0.278	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.935	-0.965	21.002	-11.897	-11.897	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.025	-0.009	18.437	0.138	0.138	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.008	-0.014	14.519	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.937	-0.959	18.099	-15.332	-15.332	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.008	-0.004	19.740	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.041	-0.014	19.076	0.260	0.260	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.043	-0.012	17.722	-0.440	-0.440	0.000	0.000	0.000	0.000
106	A	105	GLN	0	-0.070	-0.028	13.066	-0.365	-0.365	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.846	0.911	8.665	26.546	26.546	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.056	0.027	13.220	-0.212	-0.212	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.050	-0.024	12.996	-0.409	-0.409	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.020	0.009	15.407	0.504	0.504	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.022	-0.010	12.997	-1.130	-1.130	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.062	-0.060	16.356	-0.830	-0.830	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.863	-0.941	16.169	-16.197	-16.197	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.034	-0.018	11.357	-0.770	-0.770	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.843	-0.895	11.666	-18.473	-18.473	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.052	-0.037	11.094	-1.627	-1.627	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.807	-0.883	7.401	-30.770	-30.770	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.066	-0.032	7.430	-4.477	-4.477	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.834	0.919	9.813	20.701	20.701	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)