FMO DATABASE

FMODB ID: MV9VZ

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	OptAll
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	-866589.080957
FMO2-HF: Nuclear repulsion	819454.662665
FMO2-HF: Total energy	-47134.418292
FMO2-MP2: Total energy	-47271.783712

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.
-23.026	-17.279	10.951	-6.596	-10.104	-0.013

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 : 0.004 / q_NPA : -0.009

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	0.027	0.016	3.162	-4.080	-1.343	0.135	-1.313	-1.560	0.007
4	A	12	GLN	0	0.068	0.029	2.145	-15.856	-14.278	9.770	-4.891	-6.457	-0.017
5	A	13	ILE	0	-0.011	0.000	2.234	-3.188	-2.359	0.940	-0.251	-1.518	-0.003
6	A	14	ALA	0	0.033	0.019	4.524	-0.168	-0.062	-0.001	-0.016	-0.089	0.000
7	A	15	ASP	-1	-0.808	-0.881	6.439	1.183	1.183	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.844	0.891	6.873	0.935	0.935	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.013	0.008	8.298	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	18	CYS	0	-0.035	-0.023	10.197	0.001	0.001	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.776	-0.865	11.557	0.214	0.214	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.787	-0.869	12.730	-0.193	-0.193	0.000	0.000	0.000	0.000
13	A	21	ILE	0	-0.045	-0.025	13.897	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.042	-0.032	15.323	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.055	-0.023	16.100	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	24	GLY	0	-0.038	-0.013	19.084	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	25	GLN	0	-0.089	-0.043	15.737	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	26	TYR	0	-0.059	-0.042	13.455	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.884	-0.941	18.996	0.023	0.023	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.747	-0.882	20.718	0.119	0.119	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.814	-0.878	22.383	0.053	0.053	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.021	0.028	22.092	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	31	ARG	1	0.802	0.901	19.979	0.046	0.046	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.046	0.032	12.988	0.002	0.002	0.000	0.000	0.000	0.000
25	A	33	PRO	0	0.011	0.013	14.741	0.005	0.005	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.015	-0.022	15.184	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.027	0.007	11.142	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.898	0.944	12.276	0.117	0.117	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.864	-0.930	14.787	-0.192	-0.192	0.000	0.000	0.000	0.000
30	A	38	TYR	0	0.042	0.015	8.686	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.008	0.001	9.938	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.070	-0.036	10.979	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	41	ILE	0	-0.023	0.000	12.387	0.029	0.029	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.016	0.013	7.946	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.823	-0.863	5.147	-1.734	-1.734	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.048	-0.030	7.715	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	45	ASN	0	0.005	0.019	6.881	0.134	0.134	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.069	0.020	8.431	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.014	-0.020	9.789	0.028	0.028	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.012	-0.021	2.950	-0.248	0.249	0.107	-0.125	-0.480	0.000
41	A	49	VAL	0	0.010	0.011	6.266	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	50	MET	0	-0.031	-0.003	7.758	0.187	0.187	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.946	0.970	5.269	-0.270	-0.270	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.049	0.029	5.813	0.214	0.214	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.003	-0.014	7.832	0.141	0.141	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.902	-0.932	10.255	0.503	0.503	0.000	0.000	0.000	0.000
47	A	55	TYR	0	0.009	0.009	9.153	0.125	0.125	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.023	-0.006	9.469	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	57	GLN	0	-0.091	-0.044	12.487	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	58	SER	0	-0.067	-0.027	14.123	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	59	GLN	0	-0.004	0.001	13.061	0.102	0.102	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.940	-0.965	16.081	0.218	0.218	0.000	0.000	0.000	0.000
53	A	61	VAL	0	-0.001	0.011	13.884	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	62	ILE	0	-0.045	-0.015	13.776	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.033	-0.062	16.706	0.011	0.011	0.000	0.000	0.000	0.000
56	A	64	ASN	0	-0.006	-0.005	18.665	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	65	LYS	1	0.833	0.936	20.261	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.994	0.976	21.737	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.007	0.011	23.920	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.028	-0.001	23.963	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.004	-0.003	20.317	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.021	-0.001	15.799	0.008	0.008	0.000	0.000	0.000	0.000
63	A	71	PHE	0	-0.004	-0.011	18.325	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.037	0.030	16.937	0.025	0.025	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.031	0.018	18.632	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	74	SER	0	0.010	-0.008	20.689	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	75	GLY	0	0.007	0.002	22.534	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	ALA	0	-0.001	0.006	17.284	0.019	0.019	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.763	0.848	18.311	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	78	MET	0	-0.054	-0.009	19.658	0.005	0.005	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.035	0.017	17.759	0.014	0.014	0.000	0.000	0.000	0.000
72	A	80	ILE	0	0.024	0.019	13.958	0.045	0.045	0.000	0.000	0.000	0.000
73	A	81	HIS	0	0.019	0.004	16.062	0.068	0.068	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.093	-0.051	18.524	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.049	0.018	14.817	0.015	0.015	0.000	0.000	0.000	0.000
76	A	84	ARG	1	0.772	0.836	10.558	-0.439	-0.439	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.941	0.981	15.668	-0.214	-0.214	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.906	-0.959	18.362	0.332	0.332	0.000	0.000	0.000	0.000
79	A	87	GLN	0	-0.003	0.003	10.672	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	88	PHE	0	-0.011	-0.005	16.423	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.038	-0.031	18.422	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.932	0.981	16.780	-0.467	-0.467	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.858	-0.936	16.961	0.275	0.275	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.913	-0.926	16.488	0.301	0.301	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.005	0.000	18.691	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.033	0.018	22.014	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	95	SER	0	-0.063	-0.023	19.588	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	96	PHE	0	0.027	0.023	22.173	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	97	PHE	0	0.022	-0.008	24.623	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.855	0.901	21.538	-0.217	-0.217	0.000	0.000	0.000	0.000
91	A	99	GLN	0	-0.019	-0.003	23.458	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	100	LEU	0	0.005	0.004	28.271	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	101	TYR	0	-0.015	0.005	31.001	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.041	-0.033	30.593	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.049	-0.032	29.456	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.023	0.010	33.602	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.026	-0.003	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	106	SER	0	-0.011	-0.010	34.738	0.008	0.008	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.028	-0.006	31.393	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.984	0.978	34.228	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.866	-0.915	35.712	0.050	0.050	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.021	0.002	29.475	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.947	-0.970	32.246	0.075	0.075	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.812	0.878	33.921	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	113	MET	0	0.017	0.006	31.089	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	TYR	0	-0.003	0.010	27.235	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	115	TYR	0	0.026	0.003	31.241	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.813	-0.884	34.189	0.033	0.033	0.000	0.000	0.000	0.000
109	A	117	PHE	0	-0.071	-0.032	24.971	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.020	0.007	28.680	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.002	0.001	31.320	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.926	0.979	30.112	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.078	-0.029	26.275	0.001	0.001	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.061	-0.029	30.370	-0.006	-0.006	0.000	0.000	0.000	0.000

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