FMO DATABASE

FMODB ID: 94M42

Calculation Name: 3IC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IC7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A870

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-863990.727301
FMO2-HF: Nuclear repulsion	816857.536203
FMO2-HF: Total energy	-47133.191098
FMO2-MP2: Total energy	-47270.740735

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:9:ILE)

Summations of interaction energy for fragment #1(A:9:ILE)

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.
-13.366	-9.074	10.053	-5.086	-9.26	-0.01

Interaction energy analysis for fragmet #1(A:9:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.022

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	11	LEU	0	0.022	0.005	2.744	-2.964	-0.234	0.102	-1.002	-1.829	-0.002
4	A	12	GLN	0	0.047	0.040	2.352	-7.052	-4.687	4.881	-2.545	-4.702	0.000
5	A	13	ILE	0	0.021	0.003	1.784	-3.184	-4.424	5.059	-1.437	-2.382	-0.008
6	A	14	ALA	0	0.035	0.017	4.443	-0.436	-0.309	-0.001	-0.030	-0.096	0.000
7	A	15	ASP	-1	-0.791	-0.862	6.995	1.053	1.053	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.838	0.904	7.180	0.300	0.300	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.005	0.009	7.760	-0.098	-0.098	0.000	0.000	0.000	0.000
10	A	18	CYS	0	0.014	-0.006	10.218	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.807	-0.873	11.764	0.289	0.289	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.762	-0.871	12.714	-0.134	-0.134	0.000	0.000	0.000	0.000
13	A	21	ILE	0	-0.038	-0.034	13.646	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.056	-0.040	15.718	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.067	-0.017	16.255	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	24	GLY	0	-0.067	-0.040	19.003	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	25	GLN	0	-0.082	-0.032	15.703	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	26	TYR	0	-0.085	-0.053	13.110	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.899	-0.954	18.589	0.010	0.010	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.744	-0.894	20.670	0.072	0.072	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.830	-0.905	22.055	0.013	0.013	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.017	0.017	21.792	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	31	ARG	1	0.840	0.937	19.227	0.075	0.075	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.067	0.036	12.459	0.002	0.002	0.000	0.000	0.000	0.000
25	A	33	PRO	0	0.008	0.013	14.703	0.001	0.001	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.018	-0.016	14.718	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.018	0.003	10.749	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.894	0.942	12.134	0.151	0.151	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.874	-0.943	14.203	-0.214	-0.214	0.000	0.000	0.000	0.000
30	A	38	TYR	0	0.024	0.008	8.384	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.033	0.008	9.369	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.039	-0.003	10.403	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	41	ILE	0	-0.062	-0.023	11.868	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.042	0.019	7.588	0.006	0.006	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.822	-0.883	6.019	-1.061	-1.061	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.053	-0.003	7.172	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.031	-0.027	7.035	0.076	0.076	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.073	0.016	8.799	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	47	ASN	0	0.000	-0.011	9.964	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.018	-0.004	3.667	-0.017	0.293	0.012	-0.072	-0.251	0.000
41	A	49	VAL	0	0.011	0.014	5.637	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	50	MET	0	-0.023	0.002	7.698	0.180	0.180	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.897	0.942	5.612	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.083	0.042	5.748	0.198	0.198	0.000	0.000	0.000	0.000
45	A	53	TYR	0	0.033	0.004	7.813	0.206	0.206	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.866	-0.915	10.435	0.213	0.213	0.000	0.000	0.000	0.000
47	A	55	TYR	0	0.025	0.027	9.087	0.107	0.107	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.033	-0.015	9.396	0.026	0.026	0.000	0.000	0.000	0.000
49	A	57	GLN	0	-0.062	-0.030	12.423	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	58	SER	0	-0.107	-0.054	14.439	0.004	0.004	0.000	0.000	0.000	0.000
51	A	59	GLN	0	0.013	0.013	13.037	0.084	0.084	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.959	-0.966	16.075	0.127	0.127	0.000	0.000	0.000	0.000
53	A	61	VAL	0	-0.027	-0.007	13.943	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	62	ILE	0	-0.060	-0.015	13.183	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.034	-0.059	16.641	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	ASN	0	0.000	-0.008	18.087	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	65	LYS	1	0.872	0.977	19.641	0.021	0.021	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.995	0.977	21.898	0.016	0.016	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.009	0.011	23.123	0.004	0.004	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.043	-0.014	22.762	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.007	0.003	19.266	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.035	0.002	15.577	0.006	0.006	0.000	0.000	0.000	0.000
63	A	71	PHE	0	-0.035	-0.020	17.819	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.021	0.022	16.777	0.005	0.005	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.009	0.009	18.540	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.002	-0.027	20.502	0.006	0.006	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.018	0.009	22.953	0.002	0.002	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.022	0.013	17.587	0.015	0.015	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.758	0.848	18.573	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	78	MET	0	-0.040	-0.005	19.656	0.007	0.007	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.050	0.030	17.708	0.014	0.014	0.000	0.000	0.000	0.000
72	A	80	ILE	0	0.040	0.029	14.191	0.026	0.026	0.000	0.000	0.000	0.000
73	A	81	HIS	0	0.087	0.029	16.664	0.052	0.052	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.034	-0.009	18.931	0.003	0.003	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.017	0.009	15.219	0.008	0.008	0.000	0.000	0.000	0.000
76	A	84	ARG	1	0.705	0.813	11.223	-0.420	-0.420	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.929	0.960	16.349	-0.157	-0.157	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.960	-0.996	18.083	0.237	0.237	0.000	0.000	0.000	0.000
79	A	87	GLN	0	-0.019	-0.006	10.520	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.016	0.002	16.324	0.006	0.006	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.046	-0.032	18.511	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.924	0.967	16.660	-0.318	-0.318	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.950	-0.999	15.917	0.233	0.233	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.906	-0.920	16.426	0.303	0.303	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.020	0.006	18.161	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.084	0.025	21.581	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	95	SER	0	-0.053	-0.021	19.007	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	96	PHE	0	0.002	0.009	22.119	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	97	PHE	0	0.032	0.003	24.963	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.942	0.968	22.080	-0.163	-0.163	0.000	0.000	0.000	0.000
91	A	99	GLN	0	-0.006	0.003	23.917	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	100	LEU	0	0.018	-0.009	28.194	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	101	TYR	0	-0.034	0.003	31.058	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.052	-0.034	30.970	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.058	-0.039	29.640	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.012	0.018	33.816	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.055	-0.014	31.431	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	106	SER	0	0.014	0.000	34.975	0.004	0.004	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.042	0.003	31.659	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.968	0.971	34.511	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.865	-0.922	35.588	0.051	0.051	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.008	-0.003	29.330	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.965	-0.974	32.059	0.072	0.072	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.830	0.891	33.784	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	113	MET	0	0.033	0.015	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	TYR	0	-0.016	-0.005	27.016	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	TYR	0	0.033	0.007	31.241	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.821	-0.887	34.277	0.043	0.043	0.000	0.000	0.000	0.000
109	A	117	PHE	0	-0.070	-0.027	25.101	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.015	0.004	29.245	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	GLN	0	0.010	0.006	31.655	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.911	0.982	30.194	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.055	-0.031	26.725	0.005	0.005	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.052	-0.019	30.733	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ILE)