FMO DATABASE

FMODB ID: VQ571

Calculation Name: 3I42-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3I42

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1H0I3

Base Structure: X-ray

Registration Date: 2023-09-21

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-978215.667076
FMO2-HF: Nuclear repulsion	931841.681869
FMO2-HF: Total energy	-46373.985208
FMO2-MP2: Total energy	-46508.022031

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:17:SER)

Summations of interaction energy for fragment #1(A:17:SER)

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.
-5.469	-2.995	-0.01	-1.175	-1.29	0.001

Interaction energy analysis for fragmet #1(A:17:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.020

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	19	GLN	0	0.044	0.044	3.837	-1.886	0.588	-0.010	-1.175	-1.290	0.001
4	A	20	GLN	0	-0.026	-0.025	5.847	0.347	0.347	0.000	0.000	0.000	0.000
5	A	21	ALA	0	-0.008	-0.010	8.488	0.107	0.107	0.000	0.000	0.000	0.000
6	A	22	LEU	0	-0.017	0.004	12.094	0.036	0.036	0.000	0.000	0.000	0.000
7	A	23	ILE	0	-0.004	-0.004	15.440	0.019	0.019	0.000	0.000	0.000	0.000
8	A	24	VAL	0	-0.035	-0.025	18.517	0.017	0.017	0.000	0.000	0.000	0.000
9	A	25	GLU	-1	-0.836	-0.926	21.885	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	26	ASP	-1	-0.882	-0.945	24.691	-0.200	-0.200	0.000	0.000	0.000	0.000
11	A	27	TYR	0	-0.066	-0.034	27.802	0.015	0.015	0.000	0.000	0.000	0.000
12	A	28	GLN	0	-0.019	-0.045	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	29	ALA	0	-0.015	-0.002	25.524	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.010	-0.005	25.910	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.040	0.017	22.336	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	32	GLU	-1	-0.880	-0.932	21.085	-0.256	-0.256	0.000	0.000	0.000	0.000
17	A	33	THR	0	0.027	0.030	21.118	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	34	PHE	0	-0.026	-0.017	17.871	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	35	LYS	1	0.907	0.938	16.453	0.424	0.424	0.000	0.000	0.000	0.000
20	A	36	GLU	-1	-0.946	-0.964	16.417	-0.309	-0.309	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.050	-0.026	16.789	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	38	LEU	0	-0.007	-0.006	13.518	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	39	GLU	-1	-0.900	-0.947	12.388	-0.645	-0.645	0.000	0.000	0.000	0.000
24	A	40	MET	0	-0.090	-0.040	12.215	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	41	LEU	0	-0.069	-0.030	12.227	0.051	0.051	0.000	0.000	0.000	0.000
26	A	42	GLY	0	-0.012	0.008	8.305	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	43	PHE	0	-0.029	-0.019	7.340	-0.598	-0.598	0.000	0.000	0.000	0.000
28	A	44	GLN	0	-0.019	-0.012	8.602	0.304	0.304	0.000	0.000	0.000	0.000
29	A	45	ALA	0	0.031	0.005	10.183	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.831	-0.893	13.266	-0.570	-0.570	0.000	0.000	0.000	0.000
31	A	47	TYR	0	-0.005	-0.018	16.035	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	48	VAL	0	-0.039	-0.007	19.343	0.018	0.018	0.000	0.000	0.000	0.000
33	A	49	MET	0	0.011	-0.004	22.151	0.003	0.003	0.000	0.000	0.000	0.000
34	A	50	SER	0	0.020	0.010	25.224	0.014	0.014	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.038	0.003	25.065	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	52	THR	0	-0.066	-0.047	25.258	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.894	-0.944	23.726	-0.242	-0.242	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.000	0.013	21.075	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	55	LEU	0	-0.007	-0.008	20.731	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	56	HIS	0	-0.008	0.001	22.019	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	57	ALA	0	0.006	-0.009	18.037	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	58	MET	0	-0.036	-0.028	15.648	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	59	SER	0	-0.093	-0.023	17.844	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	60	THR	0	-0.084	-0.040	18.314	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.905	0.971	11.900	0.682	0.682	0.000	0.000	0.000	0.000
46	A	62	GLY	0	0.007	0.017	11.938	0.034	0.034	0.000	0.000	0.000	0.000
47	A	63	TYR	0	-0.058	-0.055	10.521	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	64	ASP	-1	-0.788	-0.868	6.904	-2.197	-2.197	0.000	0.000	0.000	0.000
49	A	65	ALA	0	-0.006	0.000	9.872	0.143	0.143	0.000	0.000	0.000	0.000
50	A	66	VAL	0	-0.004	0.006	12.917	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	67	PHE	0	-0.015	-0.017	14.271	0.046	0.046	0.000	0.000	0.000	0.000
52	A	68	ILE	0	-0.002	-0.006	18.898	0.009	0.009	0.000	0.000	0.000	0.000
53	A	69	ASP	-1	-0.737	-0.853	22.372	-0.202	-0.202	0.000	0.000	0.000	0.000
54	A	70	LEU	0	-0.078	-0.051	25.534	0.003	0.003	0.000	0.000	0.000	0.000
55	A	71	ASN	0	-0.077	-0.032	28.284	0.018	0.018	0.000	0.000	0.000	0.000
56	A	72	LEU	0	0.030	0.020	25.666	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	73	PRO	0	0.004	0.007	29.420	0.012	0.012	0.000	0.000	0.000	0.000
58	A	74	ASP	-1	-0.808	-0.904	29.712	-0.192	-0.192	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.053	-0.030	28.304	0.005	0.005	0.000	0.000	0.000	0.000
60	A	76	SER	0	0.016	0.025	31.014	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	77	GLY	0	0.098	0.035	26.894	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.046	-0.022	26.407	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	79	ALA	0	-0.031	-0.016	27.884	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	80	LEU	0	0.064	0.042	23.638	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.025	0.013	21.570	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	82	LYS	1	0.793	0.888	23.508	0.162	0.162	0.000	0.000	0.000	0.000
67	A	83	GLN	0	-0.068	-0.037	25.709	0.006	0.006	0.000	0.000	0.000	0.000
68	A	84	LEU	0	0.014	-0.001	20.099	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.823	0.895	18.920	0.310	0.310	0.000	0.000	0.000	0.000
70	A	86	ALA	0	-0.050	-0.008	21.619	0.000	0.000	0.000	0.000	0.000	0.000
71	A	87	LEU	0	-0.016	0.003	20.708	0.019	0.019	0.000	0.000	0.000	0.000
72	A	88	PRO	0	-0.050	-0.021	20.921	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	89	MET	0	-0.011	0.006	15.673	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.998	-0.996	13.239	-0.550	-0.550	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.899	0.944	6.804	2.030	2.030	0.000	0.000	0.000	0.000
76	A	92	THR	0	-0.032	-0.031	12.848	0.030	0.030	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.019	-0.011	12.654	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.910	0.962	12.597	0.573	0.573	0.000	0.000	0.000	0.000
79	A	95	PHE	0	0.014	0.003	14.827	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.012	0.005	16.828	0.035	0.035	0.000	0.000	0.000	0.000
81	A	97	ALA	0	-0.006	0.007	19.585	0.002	0.002	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.027	0.006	21.895	0.006	0.006	0.000	0.000	0.000	0.000
83	A	99	SER	0	-0.016	-0.038	24.622	0.014	0.014	0.000	0.000	0.000	0.000
84	A	100	GLY	0	0.001	0.008	28.316	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	101	PHE	0	-0.021	-0.012	31.190	0.012	0.012	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.069	0.048	31.314	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.791	0.878	31.867	0.125	0.125	0.000	0.000	0.000	0.000
88	A	104	ASN	0	-0.025	-0.036	34.380	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	105	ASP	-1	-0.719	-0.823	31.109	-0.154	-0.154	0.000	0.000	0.000	0.000
90	A	106	LEU	0	0.001	0.019	27.197	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.003	-0.005	31.038	0.011	0.011	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.893	0.918	31.061	0.120	0.120	0.000	0.000	0.000	0.000
93	A	109	GLU	-1	-0.779	-0.887	30.152	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	110	ALA	0	0.012	0.019	27.525	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	111	CYS	0	-0.027	-0.024	26.100	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	112	GLU	-1	-0.896	-0.932	25.628	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	113	LEU	0	0.002	-0.001	24.264	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	114	PHE	0	-0.016	0.010	21.397	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.850	-0.923	17.713	-0.367	-0.367	0.000	0.000	0.000	0.000
100	A	116	PHE	0	-0.002	-0.003	15.002	0.010	0.010	0.000	0.000	0.000	0.000
101	A	117	TYR	0	-0.055	-0.043	20.138	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	118	LEU	0	0.008	0.015	19.481	0.002	0.002	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.943	-0.975	23.629	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	120	LYS	1	0.814	0.913	26.565	0.201	0.201	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.041	-0.030	27.872	0.012	0.012	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.036	0.010	21.123	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	ASP	-1	-0.856	-0.935	22.342	-0.193	-0.193	0.000	0.000	0.000	0.000
108	A	124	ILE	0	0.041	0.005	17.102	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.023	-0.002	18.310	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	126	SER	0	-0.037	-0.023	20.458	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	127	LEU	0	-0.009	-0.016	16.454	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.915	-0.954	14.311	-0.282	-0.282	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.058	0.037	14.753	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	130	ILE	0	-0.049	-0.024	14.679	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.033	-0.031	11.375	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	132	GLN	0	0.038	0.024	10.526	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.103	-0.055	11.664	0.056	0.056	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.089	-0.041	8.662	0.019	0.019	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-1.023	-0.986	6.299	-1.051	-1.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:SER)