FMO DATABASE

FMODB ID: ZV7NN

Calculation Name: 1T82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T82

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E989

Base Structure: X-ray

Registration Date: 2023-09-22

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330006.622147
FMO2-HF: Nuclear repulsion	1273471.902291
FMO2-HF: Total energy	-56534.719856
FMO2-MP2: Total energy	-56698.00808

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:1:MET)

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

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.
-6.874	-0.393	1.811	-2.364	-5.929	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.003

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	3	GLU	-1	-0.776	-0.876	3.877	0.648	1.847	-0.005	-0.444	-0.750	0.001
4	A	4	LEU	0	-0.001	0.009	2.732	-2.051	-0.703	0.379	-0.411	-1.316	0.000
5	A	5	LEU	0	0.033	0.009	3.598	-0.979	-0.253	0.010	-0.202	-0.533	0.000
6	A	6	ASN	0	-0.032	-0.016	5.782	0.176	0.176	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.846	0.904	7.821	-0.557	-0.557	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.004	0.030	8.070	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.893	0.935	9.699	0.354	0.354	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.007	0.004	11.684	0.110	0.110	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.004	0.011	12.325	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.001	0.000	12.119	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.031	-0.023	15.793	0.036	0.036	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.030	-0.029	16.994	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.047	-0.034	17.980	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.021	0.000	18.517	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.103	0.049	20.863	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	0.000	23.181	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.002	-0.024	17.982	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.918	-0.951	19.274	-0.150	-0.150	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.009	-0.005	20.420	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.059	-0.018	21.327	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.026	-0.020	18.847	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.029	-0.002	15.354	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.014	0.000	12.064	0.035	0.035	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.015	-0.013	7.758	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.010	8.926	0.029	0.029	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.031	-0.001	4.968	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.035	-0.023	2.561	-1.009	0.612	0.712	-0.479	-1.854	-0.001
30	A	30	THR	0	0.029	0.008	2.825	-3.342	-1.953	0.714	-0.800	-1.303	-0.009
31	A	31	ASP	-1	-0.850	-0.903	5.127	-0.216	-0.203	-0.001	-0.002	-0.011	0.000
32	A	32	GLY	0	0.030	0.020	6.916	0.081	0.081	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.876	-0.937	8.010	-0.583	-0.583	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.035	-0.008	7.170	-0.436	-0.436	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.003	-0.008	8.431	0.316	0.316	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	0.002	9.403	-0.217	-0.217	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.004	-0.015	12.113	0.084	0.084	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.049	0.012	15.015	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.001	0.021	17.945	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.035	0.008	20.649	0.016	0.016	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.016	0.008	23.933	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.016	-0.002	22.959	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.035	-0.019	21.656	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.014	0.025	25.729	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.037	-0.032	28.822	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.015	-0.003	31.876	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.015	-0.008	33.771	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.036	-0.014	28.616	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.029	0.030	28.709	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.012	-0.011	21.102	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.001	0.007	26.790	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.048	0.016	26.565	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.038	0.029	26.942	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.026	-0.001	23.499	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.001	0.003	22.403	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.032	0.011	21.990	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.027	-0.015	20.715	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.041	0.024	15.919	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.052	0.003	17.258	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.024	0.011	17.851	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.017	0.007	15.714	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.001	-0.008	12.702	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.020	0.003	13.151	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.004	-0.009	13.183	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.014	0.000	11.393	0.048	0.048	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.027	0.010	8.978	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.003	-0.007	10.298	0.043	0.043	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.055	0.027	7.227	0.081	0.081	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.005	-0.006	5.003	0.151	0.151	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.015	-0.013	7.509	0.178	0.178	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.071	-0.054	9.692	0.099	0.099	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.009	0.003	7.381	0.196	0.196	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.043	-0.019	3.789	-0.074	0.111	0.002	-0.026	-0.162	0.000
74	A	74	LEU	0	-0.077	-0.021	7.637	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.053	-0.033	10.594	0.065	0.065	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.090	-0.043	12.293	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.824	-0.911	14.014	0.201	0.201	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.039	-0.037	16.527	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.893	-0.928	18.187	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.038	-0.008	14.730	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.002	-0.001	19.089	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.024	-0.012	21.307	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.057	-0.030	22.785	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.912	-0.966	25.315	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.034	-0.003	24.439	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.018	0.003	26.025	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.022	-0.006	24.524	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.830	0.906	25.985	0.176	0.176	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.018	-0.013	26.692	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.058	-0.026	26.391	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.005	-0.007	28.250	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.001	0.007	28.320	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.014	0.005	23.252	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.036	-0.013	26.142	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.040	-0.046	22.729	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.002	-0.002	18.640	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.013	0.010	18.883	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.849	-0.912	14.508	-0.671	-0.671	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.035	-0.025	15.228	0.059	0.059	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.939	12.675	0.633	0.633	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.026	0.005	11.729	0.102	0.102	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.787	0.876	11.426	0.363	0.363	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.007	-0.015	10.688	0.044	0.044	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.005	0.010	12.646	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.914	-0.960	15.610	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.040	-0.016	16.298	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.032	0.025	15.000	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.066	0.028	13.501	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.013	-0.009	16.654	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.049	-0.039	18.544	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.035	0.028	16.293	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.044	0.023	15.574	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.819	0.919	19.753	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.042	0.040	22.596	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.843	0.909	23.586	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.995	0.998	22.764	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.001	0.009	19.168	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.918	0.951	20.857	0.048	0.048	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.056	0.035	16.047	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.828	0.915	19.360	0.159	0.159	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.016	0.001	15.037	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.862	-0.921	18.023	-0.202	-0.202	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.048	-0.018	16.151	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.016	-0.011	17.340	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.004	0.008	17.665	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.027	-0.004	17.398	0.047	0.047	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.026	-0.003	19.633	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.798	-0.871	21.892	-0.258	-0.258	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.012	0.011	21.164	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.895	0.941	22.176	0.229	0.229	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.024	0.025	21.413	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.038	-0.004	23.566	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.016	0.002	23.539	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.029	-0.031	22.506	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.017	-0.007	20.429	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.781	-0.849	21.679	-0.194	-0.194	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.065	0.030	21.824	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.060	-0.007	21.354	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.015	-0.009	18.420	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.056	-0.041	20.399	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.025	0.028	17.355	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.009	-0.027	19.738	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.015	0.033	20.921	0.008	0.008	0.000	0.000	0.000	0.000

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