FMO DATABASE

FMODB ID: KG523

Calculation Name: 3I7M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I7M

Chain ID: A

ChEMBL ID:

UniProt ID: Q03R62

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1252272.462179
FMO2-HF: Nuclear repulsion	1199029.672606
FMO2-HF: Total energy	-53242.789574
FMO2-MP2: Total energy	-53399.165494

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-40.702	-35.245	19.732	-11.869	-13.323	-0.032

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.001

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	4	LEU	0	0.061	0.030	2.897	-3.667	-0.715	0.388	-1.475	-1.866	0.008
4	A	5	GLU	-1	-0.849	-0.920	1.836	-37.919	-36.522	19.311	-10.087	-10.623	-0.041
5	A	6	GLN	0	-0.037	-0.020	3.289	-0.382	0.606	0.034	-0.298	-0.724	0.001
6	A	7	ILE	0	0.021	0.005	5.127	0.078	0.198	-0.001	-0.009	-0.110	0.000
7	A	8	GLN	0	-0.026	0.026	6.447	-0.579	-0.579	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.007	0.002	7.224	0.210	0.210	0.000	0.000	0.000	0.000
9	A	10	TRP	0	-0.013	-0.006	8.899	0.173	0.173	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.025	-0.014	11.056	0.097	0.097	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.038	0.031	12.079	0.040	0.040	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.079	-0.047	11.550	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	14	HIS	1	0.791	0.899	14.514	0.201	0.201	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.012	0.002	16.957	0.052	0.052	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.001	0.006	16.012	0.030	0.030	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.002	0.002	16.451	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.019	-0.016	14.913	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.007	-0.017	12.634	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.018	0.000	14.141	0.056	0.056	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.010	-0.015	10.912	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.009	-0.019	15.340	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.037	-0.017	16.932	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.054	0.031	16.378	0.044	0.044	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.982	0.988	16.287	-0.226	-0.226	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.012	-0.029	12.197	0.045	0.045	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.007	-0.005	11.733	0.117	0.117	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.904	-0.923	11.784	0.456	0.456	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.056	-0.037	8.812	0.112	0.112	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.070	-0.053	6.554	0.150	0.150	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.062	-0.036	7.223	0.218	0.218	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.005	-0.002	9.829	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.019	-0.005	12.636	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.029	0.018	15.186	0.016	0.016	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.042	-0.028	17.813	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.932	-0.960	20.465	0.179	0.179	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.032	-0.036	23.302	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.075	0.052	22.894	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.971	-0.994	26.151	0.086	0.086	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.816	0.910	25.904	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.004	-0.003	22.004	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.031	0.010	17.069	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.057	-0.021	17.309	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.008	0.004	9.581	0.022	0.022	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.045	-0.014	13.540	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.035	0.013	8.562	0.068	0.068	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.000	-0.004	10.702	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.012	-0.012	10.302	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.931	-0.971	10.895	-0.543	-0.543	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.036	-0.011	11.113	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.868	-0.936	9.267	-0.334	-0.334	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.051	-0.017	7.487	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.046	-0.032	10.591	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.028	0.021	11.627	0.040	0.040	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.024	-0.015	14.881	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.046	0.018	18.637	0.022	0.022	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.026	0.016	20.669	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.006	-0.007	23.087	0.011	0.011	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.033	-0.026	24.293	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.868	-0.931	20.654	0.199	0.199	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.049	-0.029	19.315	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.961	-0.967	18.972	0.146	0.146	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.075	0.036	18.575	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.014	-0.005	14.360	0.033	0.033	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.922	0.957	14.527	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.933	-0.965	15.076	0.183	0.183	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.073	-0.036	12.088	0.030	0.030	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.036	-0.016	11.258	0.052	0.052	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.074	-0.036	7.684	0.115	0.115	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.050	0.011	6.501	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.001	0.010	5.847	-0.113	-0.113	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.038	-0.025	11.313	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.036	0.021	14.394	0.061	0.061	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.091	-0.025	16.929	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.023	0.004	20.043	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.015	-0.001	22.922	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.014	-0.014	26.054	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.835	-0.924	29.429	0.085	0.085	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.044	-0.025	31.266	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.863	-0.909	28.909	0.051	0.051	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.014	-0.003	29.466	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.049	0.017	25.063	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.045	0.009	23.068	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.002	0.007	25.470	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	MET	0	0.026	0.032	24.784	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.027	-0.009	19.893	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.024	0.003	21.425	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.923	-0.965	23.502	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.022	-0.006	19.137	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.004	-0.002	18.394	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.896	0.937	20.199	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.059	-0.031	21.510	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.848	0.939	15.157	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.011	-0.007	19.054	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.005	0.017	17.517	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.026	-0.023	20.968	0.029	0.029	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.037	-0.018	20.737	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.857	-0.928	22.155	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	99	HIS	1	0.812	0.881	21.113	0.083	0.083	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.017	0.015	18.829	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.045	-0.012	16.152	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.022	0.012	17.590	0.023	0.023	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.706	-0.843	16.096	0.294	0.294	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.851	0.913	19.159	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.003	0.013	22.136	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.001	0.012	21.002	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.042	-0.010	21.546	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	GLN	0	0.051	0.011	23.695	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.078	0.023	26.999	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.040	0.023	29.149	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.847	0.933	24.909	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	112	MET	0	0.002	0.009	24.732	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.938	-0.973	25.863	0.030	0.030	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.030	-0.010	27.868	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.015	-0.010	21.005	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.000	-0.009	25.558	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.025	-0.004	27.008	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.029	-0.007	26.489	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.003	-0.007	22.248	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.008	0.000	27.524	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.013	-0.016	28.411	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.013	0.044	24.859	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.014	-0.020	24.751	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.038	0.017	21.993	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.846	-0.902	23.825	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.010	0.006	18.435	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.808	-0.910	20.114	0.106	0.106	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.017	-0.002	12.214	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.013	-0.030	15.884	0.030	0.030	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.013	0.021	17.417	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.022	-0.027	8.508	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.007	-0.018	11.694	0.027	0.027	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.950	-0.981	13.587	0.191	0.191	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.057	-0.019	14.286	0.033	0.033	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.080	0.005	7.074	0.086	0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)