FMO DATABASE

FMODB ID: G6151

Calculation Name: 4ICX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ICX

Chain ID: C

ChEMBL ID:

UniProt ID: Q8N960

Base Structure: X-ray

Registration Date: 2023-09-20

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	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1169329.341744
FMO2-HF: Nuclear repulsion	1117102.004765
FMO2-HF: Total energy	-52227.336979
FMO2-MP2: Total energy	-52382.367395

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(C:6:ASP)

Summations of interaction energy for fragment #1(C:6:ASP)

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.
16.693	22.152	3.466	-4.046	-4.879	0.025

Interaction energy analysis for fragmet #1(C:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.937 / q_NPA : -0.987

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	C	8	LEU	0	-0.018	-0.017	3.106	2.863	5.303	0.073	-1.190	-1.324	-0.003
4	C	9	LEU	0	0.068	0.047	5.423	-2.892	-2.892	0.000	0.000	0.000	0.000
5	C	10	ILE	0	-0.052	-0.035	9.052	-0.187	-0.187	0.000	0.000	0.000	0.000
6	C	11	VAL	0	0.070	0.038	11.837	-1.017	-1.017	0.000	0.000	0.000	0.000
7	C	12	VAL	0	-0.039	-0.039	14.650	-0.471	-0.471	0.000	0.000	0.000	0.000
8	C	13	SER	0	0.041	0.025	18.137	-0.392	-0.392	0.000	0.000	0.000	0.000
9	C	14	ILE	0	-0.045	-0.042	20.767	-0.311	-0.311	0.000	0.000	0.000	0.000
10	C	15	LEU	0	0.003	0.003	23.519	-0.107	-0.107	0.000	0.000	0.000	0.000
11	C	16	GLU	-1	-0.753	-0.811	26.772	9.132	9.132	0.000	0.000	0.000	0.000
12	C	17	GLY	0	0.001	0.003	30.130	0.224	0.224	0.000	0.000	0.000	0.000
13	C	18	ARG	1	0.871	0.939	32.834	-9.203	-9.203	0.000	0.000	0.000	0.000
14	C	19	HIS	0	-0.004	-0.005	36.074	-0.089	-0.089	0.000	0.000	0.000	0.000
15	C	20	PHE	0	0.028	0.040	33.532	0.054	0.054	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.045	-0.013	39.245	-0.154	-0.154	0.000	0.000	0.000	0.000
17	C	22	LYS	1	0.955	0.978	41.593	-6.883	-6.883	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.858	0.934	41.062	-7.589	-7.589	0.000	0.000	0.000	0.000
19	C	24	PRO	0	0.021	0.013	42.373	0.125	0.125	0.000	0.000	0.000	0.000
20	C	25	LYS	1	0.941	0.958	44.034	-6.388	-6.388	0.000	0.000	0.000	0.000
21	C	26	HIS	0	0.014	0.012	40.375	0.047	0.047	0.000	0.000	0.000	0.000
22	C	27	MET	0	-0.004	0.002	35.992	0.022	0.022	0.000	0.000	0.000	0.000
23	C	28	LEU	0	-0.039	-0.022	33.138	-0.066	-0.066	0.000	0.000	0.000	0.000
24	C	29	VAL	0	0.038	0.028	29.651	0.134	0.134	0.000	0.000	0.000	0.000
25	C	30	VAL	0	-0.018	-0.015	26.016	-0.172	-0.172	0.000	0.000	0.000	0.000
26	C	31	GLU	-1	-0.875	-0.935	25.841	10.527	10.527	0.000	0.000	0.000	0.000
27	C	32	ALA	0	-0.003	-0.003	21.565	-0.179	-0.179	0.000	0.000	0.000	0.000
28	C	33	LYS	1	0.921	0.962	21.549	-12.153	-12.153	0.000	0.000	0.000	0.000
29	C	34	PHE	0	0.012	-0.004	13.485	-0.343	-0.343	0.000	0.000	0.000	0.000
30	C	35	ASP	-1	-0.859	-0.932	14.325	17.593	17.593	0.000	0.000	0.000	0.000
31	C	36	GLY	0	-0.068	-0.033	17.505	0.014	0.014	0.000	0.000	0.000	0.000
32	C	37	GLU	-1	-0.892	-0.942	15.685	16.876	16.876	0.000	0.000	0.000	0.000
33	C	38	GLN	0	-0.091	-0.060	19.598	-0.199	-0.199	0.000	0.000	0.000	0.000
34	C	39	LEU	0	0.031	0.031	17.681	-0.209	-0.209	0.000	0.000	0.000	0.000
35	C	40	ALA	0	0.006	-0.013	22.301	-0.339	-0.339	0.000	0.000	0.000	0.000
36	C	41	THR	0	0.014	0.015	24.744	0.218	0.218	0.000	0.000	0.000	0.000
37	C	42	ASP	-1	-0.887	-0.941	26.387	10.064	10.064	0.000	0.000	0.000	0.000
38	C	43	PRO	0	-0.075	-0.044	29.043	-0.068	-0.068	0.000	0.000	0.000	0.000
39	C	44	VAL	0	0.028	0.033	31.194	-0.078	-0.078	0.000	0.000	0.000	0.000
40	C	45	ASP	-1	-0.858	-0.934	33.941	7.896	7.896	0.000	0.000	0.000	0.000
41	C	46	HIS	0	-0.010	0.009	36.746	0.188	0.188	0.000	0.000	0.000	0.000
42	C	47	THR	0	-0.027	-0.023	38.086	-0.241	-0.241	0.000	0.000	0.000	0.000
43	C	48	ASP	-1	-0.869	-0.968	38.839	7.611	7.611	0.000	0.000	0.000	0.000
44	C	49	GLN	0	-0.061	-0.038	36.462	0.120	0.120	0.000	0.000	0.000	0.000
45	C	50	PRO	0	-0.022	0.012	33.254	0.043	0.043	0.000	0.000	0.000	0.000
46	C	51	GLH	0	-0.085	-0.120	31.609	0.075	0.075	0.000	0.000	0.000	0.000
47	C	52	PHE	0	-0.001	-0.009	27.637	-0.056	-0.056	0.000	0.000	0.000	0.000
48	C	53	ALA	0	-0.011	0.019	26.621	0.131	0.131	0.000	0.000	0.000	0.000
49	C	54	THR	0	-0.025	-0.021	23.240	-0.012	-0.012	0.000	0.000	0.000	0.000
50	C	55	GLU	-1	-0.937	-0.978	17.057	16.972	16.972	0.000	0.000	0.000	0.000
51	C	56	LEU	0	-0.060	-0.033	18.967	-0.363	-0.363	0.000	0.000	0.000	0.000
52	C	57	ALA	0	0.044	0.022	13.832	0.461	0.461	0.000	0.000	0.000	0.000
53	C	58	TRP	0	-0.021	-0.009	13.520	-0.745	-0.745	0.000	0.000	0.000	0.000
54	C	59	GLU	-1	-0.895	-0.937	9.473	26.216	26.216	0.000	0.000	0.000	0.000
55	C	60	ILE	0	-0.068	-0.035	7.917	-2.001	-2.001	0.000	0.000	0.000	0.000
56	C	61	ASP	-1	-0.827	-0.914	4.011	38.959	39.183	0.000	-0.086	-0.138	0.000
57	C	62	ARG	1	0.977	0.986	1.806	-77.346	-74.991	3.387	-2.599	-3.142	0.027
58	C	63	LYS	1	0.922	0.953	5.030	-27.137	-27.137	0.000	0.000	0.000	0.000
59	C	64	ALA	0	0.031	0.007	7.010	-2.791	-2.791	0.000	0.000	0.000	0.000
60	C	65	LEU	0	0.027	0.032	7.541	-2.574	-2.574	0.000	0.000	0.000	0.000
61	C	66	HIS	0	-0.032	-0.013	9.373	-1.413	-1.413	0.000	0.000	0.000	0.000
62	C	67	GLN	0	-0.020	-0.010	11.315	-0.922	-0.922	0.000	0.000	0.000	0.000
63	C	68	HIS	0	0.062	0.037	11.998	-2.222	-2.222	0.000	0.000	0.000	0.000
64	C	69	ARG	1	0.884	0.949	10.136	-25.133	-25.133	0.000	0.000	0.000	0.000
65	C	70	LEU	0	-0.047	-0.011	15.472	-1.332	-1.332	0.000	0.000	0.000	0.000
66	C	71	GLN	0	0.003	-0.018	17.337	-0.524	-0.524	0.000	0.000	0.000	0.000
67	C	72	ARG	1	0.818	0.929	18.799	-13.735	-13.735	0.000	0.000	0.000	0.000
68	C	73	THR	0	0.013	-0.003	16.729	-0.908	-0.908	0.000	0.000	0.000	0.000
69	C	74	PRO	0	-0.013	0.010	18.968	0.367	0.367	0.000	0.000	0.000	0.000
70	C	75	ILE	0	0.036	0.017	16.275	0.143	0.143	0.000	0.000	0.000	0.000
71	C	76	LYS	1	0.898	0.945	20.617	-10.919	-10.919	0.000	0.000	0.000	0.000
72	C	77	LEU	0	0.057	0.032	22.514	0.022	0.022	0.000	0.000	0.000	0.000
73	C	78	GLN	0	-0.021	-0.021	25.464	-0.720	-0.720	0.000	0.000	0.000	0.000
74	C	79	CYS	0	-0.017	0.000	28.923	0.079	0.079	0.000	0.000	0.000	0.000
75	C	80	PHE	0	0.021	-0.004	30.314	-0.367	-0.367	0.000	0.000	0.000	0.000
76	C	81	ALA	0	0.007	0.005	33.930	0.043	0.043	0.000	0.000	0.000	0.000
77	C	82	LEU	0	-0.011	-0.004	34.865	-0.064	-0.064	0.000	0.000	0.000	0.000
78	C	83	ASP	-1	-0.816	-0.918	37.823	6.996	6.996	0.000	0.000	0.000	0.000
79	C	84	PRO	0	-0.023	-0.016	38.764	-0.005	-0.005	0.000	0.000	0.000	0.000
80	C	85	VAL	0	-0.032	-0.009	40.177	-0.018	-0.018	0.000	0.000	0.000	0.000
81	C	86	THR	0	-0.019	-0.015	43.388	-0.016	-0.016	0.000	0.000	0.000	0.000
82	C	87	SER	0	-0.033	-0.011	37.904	0.068	0.068	0.000	0.000	0.000	0.000
83	C	88	ALA	0	-0.014	0.004	38.422	0.214	0.214	0.000	0.000	0.000	0.000
84	C	89	LYS	1	0.926	0.965	31.768	-9.324	-9.324	0.000	0.000	0.000	0.000
85	C	90	GLU	-1	-0.856	-0.927	37.786	7.246	7.246	0.000	0.000	0.000	0.000
86	C	91	THR	0	-0.050	-0.020	33.961	0.120	0.120	0.000	0.000	0.000	0.000
87	C	92	ILE	0	-0.012	-0.007	35.093	-0.241	-0.241	0.000	0.000	0.000	0.000
88	C	93	GLY	0	0.062	0.017	34.090	-0.212	-0.212	0.000	0.000	0.000	0.000
89	C	94	TYR	0	-0.095	-0.049	28.713	0.144	0.144	0.000	0.000	0.000	0.000
90	C	95	ILE	0	0.039	0.023	25.659	-0.215	-0.215	0.000	0.000	0.000	0.000
91	C	96	VAL	0	-0.031	-0.011	24.237	0.198	0.198	0.000	0.000	0.000	0.000
92	C	97	LEU	0	-0.005	0.004	20.606	-0.113	-0.113	0.000	0.000	0.000	0.000
93	C	98	ASP	-1	-0.796	-0.908	19.454	13.822	13.822	0.000	0.000	0.000	0.000
94	C	99	LEU	0	0.054	0.021	13.082	0.072	0.072	0.000	0.000	0.000	0.000
95	C	100	ARG	1	0.775	0.868	15.019	-13.953	-13.953	0.000	0.000	0.000	0.000
96	C	101	THR	0	-0.051	-0.009	17.311	-0.188	-0.188	0.000	0.000	0.000	0.000
97	C	102	ALA	0	0.040	0.036	13.495	0.075	0.075	0.000	0.000	0.000	0.000
98	C	103	GLN	0	0.019	0.012	12.552	-0.153	-0.153	0.000	0.000	0.000	0.000
99	C	104	GLU	-1	-0.848	-0.938	7.643	37.969	37.969	0.000	0.000	0.000	0.000
100	C	105	THR	0	-0.028	0.013	11.231	-0.341	-0.341	0.000	0.000	0.000	0.000
101	C	106	LYS	1	0.992	0.992	14.721	-16.046	-16.046	0.000	0.000	0.000	0.000
102	C	107	GLN	0	-0.027	-0.028	17.066	-1.089	-1.089	0.000	0.000	0.000	0.000
103	C	108	ALA	0	-0.019	-0.015	19.888	-0.149	-0.149	0.000	0.000	0.000	0.000
104	C	109	PRO	0	0.038	0.028	23.114	0.172	0.172	0.000	0.000	0.000	0.000
105	C	110	LYS	1	0.917	0.967	23.642	-13.037	-13.037	0.000	0.000	0.000	0.000
106	C	111	TRP	0	0.024	-0.004	26.435	0.203	0.203	0.000	0.000	0.000	0.000
107	C	112	TYR	0	0.008	0.019	22.607	0.031	0.031	0.000	0.000	0.000	0.000
108	C	113	GLN	0	-0.009	-0.015	29.013	-0.411	-0.411	0.000	0.000	0.000	0.000
109	C	114	LEU	0	-0.004	0.001	31.338	0.208	0.208	0.000	0.000	0.000	0.000
110	C	115	LEU	0	-0.012	0.003	30.499	-0.354	-0.354	0.000	0.000	0.000	0.000
111	C	116	SER	0	-0.036	-0.037	33.845	0.004	0.004	0.000	0.000	0.000	0.000
112	C	117	ASN	0	0.020	0.016	36.704	-0.055	-0.055	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.890	0.957	37.741	-7.446	-7.446	0.000	0.000	0.000	0.000
114	C	119	TYR	0	-0.041	-0.020	38.166	-0.349	-0.349	0.000	0.000	0.000	0.000
115	C	120	THR	0	0.056	0.020	41.411	0.055	0.055	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.892	0.955	43.518	-6.281	-6.281	0.000	0.000	0.000	0.000
117	C	122	PHE	0	0.002	-0.014	40.793	-0.103	-0.103	0.000	0.000	0.000	0.000
118	C	123	LYS	1	0.965	0.988	38.734	-7.408	-7.408	0.000	0.000	0.000	0.000
119	C	124	SER	0	-0.022	-0.019	35.804	0.042	0.042	0.000	0.000	0.000	0.000
120	C	125	GLU	-1	-0.862	-0.936	32.055	9.185	9.185	0.000	0.000	0.000	0.000
121	C	126	ILE	0	0.023	0.006	27.723	-0.160	-0.160	0.000	0.000	0.000	0.000
122	C	127	GLN	0	-0.044	-0.016	26.817	0.224	0.224	0.000	0.000	0.000	0.000
123	C	128	ILE	0	0.007	-0.002	21.974	0.126	0.126	0.000	0.000	0.000	0.000
124	C	129	SER	0	-0.041	-0.023	19.947	0.083	0.083	0.000	0.000	0.000	0.000
125	C	130	ILE	0	-0.001	0.006	15.575	0.019	0.019	0.000	0.000	0.000	0.000
126	C	131	ALA	0	-0.032	-0.008	14.093	-0.158	-0.158	0.000	0.000	0.000	0.000
127	C	132	LEU	0	-0.045	-0.028	8.773	-0.013	-0.013	0.000	0.000	0.000	0.000
128	C	133	GLU	-1	-0.904	-0.944	8.965	22.230	22.230	0.000	0.000	0.000	0.000
129	C	134	THR	0	-0.046	-0.034	3.974	1.331	1.343	0.000	-0.026	0.014	0.000
130	C	135	ASP	-1	-0.852	-0.915	3.761	46.762	47.190	0.006	-0.145	-0.289	0.001
131	C	136	THR	0	-0.081	-0.034	5.838	0.727	0.727	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:ASP)