FMO DATABASE

FMODB ID: 4J94N

Calculation Name: 3ILH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ILH

Chain ID: A

ChEMBL ID:

UniProt ID:

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1232954.436473
FMO2-HF: Nuclear repulsion	1179866.984406
FMO2-HF: Total energy	-53087.452067
FMO2-MP2: Total energy	-53242.180111

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-95.594	-92.885	3.482	-2.082	-4.109	-0.004

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.977 / q_NPA : 0.977

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	7	ILE	0	0.042	0.036	3.858	-1.729	-0.310	-0.006	-0.712	-0.702	0.002
4	A	8	ASP	-1	-0.806	-0.896	6.637	-23.421	-23.421	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.012	-0.045	9.378	1.350	1.350	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.018	0.015	12.199	-0.566	-0.566	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.021	-0.006	14.602	0.485	0.485	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.044	-0.037	17.366	-0.289	-0.289	0.000	0.000	0.000	0.000
9	A	13	ILE	0	-0.060	-0.024	20.513	0.550	0.550	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.761	-0.913	24.183	-12.003	-12.003	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.902	-0.970	26.141	-9.986	-9.986	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.883	-0.916	27.719	-10.396	-10.396	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.885	-0.945	26.598	-10.884	-10.884	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.008	-0.003	25.460	-0.510	-0.510	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.022	0.014	23.105	-0.699	-0.699	0.000	0.000	0.000	0.000
16	A	20	ASN	0	0.026	0.025	21.904	-1.194	-1.194	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.032	-0.037	20.705	-0.887	-0.887	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.021	0.029	20.430	-0.741	-0.741	0.000	0.000	0.000	0.000
19	A	23	ASN	0	0.075	0.026	18.014	-1.224	-1.224	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.054	0.004	16.288	-1.525	-1.525	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.011	-0.037	15.552	-0.942	-0.942	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.095	-0.029	14.584	-1.369	-1.369	0.000	0.000	0.000	0.000
23	A	27	ILE	0	0.027	0.005	11.154	-1.601	-1.601	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.993	0.995	10.762	14.752	14.752	0.000	0.000	0.000	0.000
25	A	29	MET	0	-0.082	-0.038	10.993	-1.378	-1.378	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.008	0.009	7.694	-2.235	-2.235	0.000	0.000	0.000	0.000
27	A	31	HIS	0	-0.081	-0.052	6.701	-5.257	-5.257	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.861	0.937	1.964	50.069	50.898	3.469	-1.244	-3.054	-0.005
29	A	33	VAL	0	0.004	0.001	5.314	-1.256	-1.268	-0.001	-0.004	0.018	0.000
30	A	34	GLU	-1	-1.013	-0.999	7.600	-24.715	-24.715	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.946	-0.962	10.068	-14.538	-14.538	0.000	0.000	0.000	0.000
32	A	36	ILE	0	-0.051	-0.034	12.769	-0.334	-0.334	0.000	0.000	0.000	0.000
33	A	37	GLN	0	0.039	0.025	16.001	1.485	1.485	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.008	0.007	19.593	-0.335	-0.335	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.014	-0.008	22.280	0.412	0.412	0.000	0.000	0.000	0.000
36	A	40	THR	0	0.067	0.020	25.761	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.034	0.005	28.422	0.332	0.332	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.096	0.057	28.617	-0.266	-0.266	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.009	-0.012	29.289	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.003	0.006	29.027	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.002	0.002	25.221	-0.232	-0.232	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.043	0.023	25.665	-0.315	-0.315	0.000	0.000	0.000	0.000
43	A	47	ASN	0	-0.014	-0.014	27.458	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.860	0.931	22.442	12.168	12.168	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.015	-0.002	20.737	-0.299	-0.299	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.007	0.005	23.402	-0.240	-0.240	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.950	-0.984	24.177	-11.269	-11.269	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.070	-0.056	19.646	-0.193	-0.193	0.000	0.000	0.000	0.000
49	A	53	TYR	0	0.016	0.033	21.410	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.051	-0.015	22.967	0.018	0.018	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.074	-0.036	20.855	0.127	0.127	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.009	0.005	18.288	-0.150	-0.150	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.869	0.916	16.619	13.281	13.281	0.000	0.000	0.000	0.000
54	A	58	TRP	0	0.124	0.034	16.121	0.934	0.934	0.000	0.000	0.000	0.000
55	A	59	PRO	0	-0.085	-0.012	15.004	-0.802	-0.802	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.009	0.001	9.382	0.196	0.196	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.005	-0.002	10.799	-0.385	-0.385	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.017	-0.013	14.295	0.420	0.420	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.038	-0.010	17.398	-0.373	-0.373	0.000	0.000	0.000	0.000
60	A	64	ILE	0	0.008	0.005	20.109	0.344	0.344	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.786	-0.881	23.786	-11.300	-11.300	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.020	-0.017	26.243	0.257	0.257	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.088	-0.051	29.015	0.099	0.099	0.000	0.000	0.000	0.000
64	A	68	MET	0	0.087	0.060	28.676	-0.286	-0.286	0.000	0.000	0.000	0.000
65	A	69	PRO	0	-0.011	0.012	32.321	0.297	0.297	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.052	-0.025	34.396	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.003	-0.009	31.708	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	72	ASN	0	0.027	0.037	32.350	-0.436	-0.436	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.033	-0.002	28.234	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	74	TRP	0	-0.025	-0.041	27.458	-0.226	-0.226	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.819	-0.904	30.527	-8.652	-8.652	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.007	0.004	26.128	0.018	0.018	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.010	0.003	24.416	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.941	-0.974	27.711	-9.352	-9.352	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.028	-0.018	30.035	0.170	0.170	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.040	0.008	22.680	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.905	0.954	27.182	9.879	9.879	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.048	-0.029	28.744	0.221	0.221	0.000	0.000	0.000	0.000
79	A	83	HIS	0	-0.080	-0.016	28.500	0.438	0.438	0.000	0.000	0.000	0.000
80	A	84	PHE	0	-0.049	-0.043	24.212	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.064	0.037	24.425	-0.598	-0.598	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.038	-0.013	24.054	-0.269	-0.269	0.000	0.000	0.000	0.000
83	A	87	MET	0	0.008	-0.006	19.369	-0.399	-0.399	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.840	0.959	20.124	11.113	11.113	0.000	0.000	0.000	0.000
85	A	89	ASN	0	0.006	-0.033	18.474	-0.231	-0.231	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.963	1.010	14.125	15.668	15.668	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.000	-0.001	15.024	-0.429	-0.429	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.018	0.008	12.563	0.100	0.100	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.008	-0.006	15.643	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	94	CYS	0	-0.062	-0.033	17.383	0.133	0.133	0.000	0.000	0.000	0.000
91	A	95	LEU	0	0.048	0.022	19.468	0.284	0.284	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.000	0.002	20.204	-0.409	-0.409	0.000	0.000	0.000	0.000
93	A	97	SER	0	0.001	-0.003	23.992	0.609	0.609	0.000	0.000	0.000	0.000
94	A	98	SER	0	0.041	0.002	26.755	-0.391	-0.391	0.000	0.000	0.000	0.000
95	A	99	SER	0	0.003	0.007	28.308	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.031	0.006	24.540	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.775	-0.907	28.816	-9.255	-9.255	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.033	0.007	30.039	-0.157	-0.157	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.809	0.897	30.905	8.870	8.870	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.832	-0.929	28.999	-10.145	-10.145	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.032	-0.003	24.700	0.156	0.156	0.000	0.000	0.000	0.000
102	A	106	ALA	0	0.039	0.010	26.933	-0.283	-0.283	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.873	0.959	29.047	9.632	9.632	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.023	-0.020	24.233	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.954	-0.960	24.501	-12.301	-12.301	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.078	-0.034	25.556	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.051	-0.031	25.306	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.827	-0.910	23.863	-11.951	-11.951	0.000	0.000	0.000	0.000
109	A	113	TRP	0	-0.074	-0.044	21.827	-0.416	-0.416	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.089	-0.028	21.510	-0.322	-0.322	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.754	-0.835	17.584	-16.177	-16.177	0.000	0.000	0.000	0.000
112	A	116	TYR	0	-0.063	-0.071	16.076	-1.104	-1.104	0.000	0.000	0.000	0.000
113	A	117	TYR	0	0.072	0.049	19.840	0.347	0.347	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.040	-0.026	18.669	-0.276	-0.276	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.036	0.018	21.978	0.411	0.411	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.819	0.903	22.211	10.890	10.890	0.000	0.000	0.000	0.000
117	A	121	PRO	0	-0.057	-0.016	20.148	0.439	0.439	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.055	-0.001	15.860	-0.236	-0.236	0.000	0.000	0.000	0.000
119	A	123	THR	0	0.042	0.022	16.611	-0.442	-0.442	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.088	0.019	11.970	-0.860	-0.860	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.031	-0.012	11.651	-2.850	-2.850	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.009	0.012	12.266	-1.079	-1.079	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.042	0.019	10.771	-0.379	-0.379	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.058	-0.030	6.928	-7.042	-7.042	0.000	0.000	0.000	0.000
125	A	129	ASN	0	0.008	0.004	8.590	-2.943	-2.943	0.000	0.000	0.000	0.000
126	A	130	LEU	0	0.021	0.016	11.146	0.092	0.092	0.000	0.000	0.000	0.000
127	A	131	TYR	0	-0.007	-0.006	6.289	-0.863	-0.863	0.000	0.000	0.000	0.000
128	A	132	ASN	0	-0.015	-0.033	6.386	-5.119	-5.119	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.889	0.964	8.475	21.474	21.474	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.023	0.014	7.234	0.529	0.529	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.062	-0.031	3.536	-2.604	-2.131	0.020	-0.122	-0.371	-0.001
132	A	136	ASN	0	-0.100	-0.018	7.531	-1.025	-1.025	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.942	-0.972	9.544	-18.226	-18.226	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)