FMO DATABASE

FMODB ID: LZ7Z9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-864921.107737
FMO2-HF: Nuclear repulsion	817790.066452
FMO2-HF: Total energy	-47131.041285
FMO2-MP2: Total energy	-47268.885679

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.
-9.56	-10.677	16.879	-5.882	-9.882	-0.003

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 : -0.013 / q_NPA : -0.017

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	0.020	0.006	2.641	-3.115	-0.307	0.162	-0.946	-2.024	-0.001
4	A	12	GLN	0	0.029	0.037	2.093	-3.628	-3.917	6.976	-2.145	-4.542	0.008
5	A	13	ILE	0	0.035	0.009	1.792	-2.637	-6.732	9.728	-2.679	-2.955	-0.010
6	A	14	ALA	0	0.019	0.012	4.449	-0.497	-0.366	-0.001	-0.036	-0.095	0.000
7	A	15	ASP	-1	-0.873	-0.938	7.065	1.077	1.077	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.870	0.936	7.182	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.021	0.018	8.551	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	18	CYS	0	-0.027	-0.027	10.226	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.864	-0.935	11.773	0.322	0.322	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.788	-0.912	11.979	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	21	ILE	0	-0.023	-0.032	14.201	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.076	-0.052	15.850	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.076	-0.017	16.343	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	24	GLY	0	-0.077	-0.048	19.010	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	25	GLN	0	-0.066	-0.010	15.723	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	26	TYR	0	-0.030	-0.011	13.354	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.924	-0.974	18.594	0.021	0.021	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.808	-0.945	20.858	0.091	0.091	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.832	-0.920	22.091	0.025	0.025	0.000	0.000	0.000	0.000
22	A	30	GLY	0	0.014	0.011	21.801	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	31	ARG	1	0.855	0.941	19.213	0.064	0.064	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.055	0.028	13.682	0.004	0.004	0.000	0.000	0.000	0.000
25	A	33	PRO	0	0.005	0.011	14.646	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.020	-0.016	14.718	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.034	0.006	10.650	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.865	0.924	12.130	0.168	0.168	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.867	-0.939	14.198	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	38	TYR	0	0.037	0.017	7.894	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.065	0.006	9.245	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.082	-0.016	10.399	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	41	ILE	0	-0.019	-0.014	11.537	0.004	0.004	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.019	0.036	8.311	0.013	0.013	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.855	-0.918	5.927	-0.867	-0.867	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.055	0.001	7.172	-0.190	-0.190	0.000	0.000	0.000	0.000
37	A	45	ASN	0	0.007	-0.021	7.023	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.054	0.011	8.828	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.005	-0.020	9.961	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.041	-0.014	3.510	-0.051	0.277	0.014	-0.076	-0.266	0.000
41	A	49	VAL	0	0.028	0.029	5.622	-0.401	-0.401	0.000	0.000	0.000	0.000
42	A	50	MET	0	-0.033	-0.003	7.704	0.206	0.206	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.901	0.940	5.856	0.093	0.093	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.087	0.048	5.786	0.189	0.189	0.000	0.000	0.000	0.000
45	A	53	TYR	0	0.009	-0.007	7.811	0.201	0.201	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.925	-0.951	10.559	0.190	0.190	0.000	0.000	0.000	0.000
47	A	55	TYR	0	0.023	0.016	9.244	0.113	0.113	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.034	-0.009	10.125	0.023	0.023	0.000	0.000	0.000	0.000
49	A	57	GLN	0	-0.045	-0.017	12.426	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	58	SER	0	-0.095	-0.036	14.377	0.001	0.001	0.000	0.000	0.000	0.000
51	A	59	GLN	0	0.010	-0.001	13.030	0.098	0.098	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.958	-0.968	16.078	0.129	0.129	0.000	0.000	0.000	0.000
53	A	61	VAL	0	-0.049	-0.006	14.152	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	62	ILE	0	-0.072	-0.013	13.495	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.018	-0.027	16.644	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	64	ASN	0	0.032	0.003	18.071	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	65	LYS	1	0.879	0.981	19.641	0.019	0.019	0.000	0.000	0.000	0.000
58	A	66	ARG	1	1.014	0.978	22.035	0.026	0.026	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.000	0.008	23.115	0.004	0.004	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.046	-0.012	22.629	0.001	0.001	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.008	0.000	19.266	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.026	0.006	15.701	0.007	0.007	0.000	0.000	0.000	0.000
63	A	71	PHE	0	-0.037	-0.021	17.820	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.020	0.029	17.001	0.006	0.006	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.016	-0.005	18.547	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.027	-0.048	20.506	0.008	0.008	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.013	0.017	23.010	0.001	0.001	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.013	-0.008	17.585	0.016	0.016	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.877	0.924	18.580	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	78	MET	0	-0.044	-0.002	19.663	0.008	0.008	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.046	0.044	17.605	0.015	0.015	0.000	0.000	0.000	0.000
72	A	80	ILE	0	0.054	0.036	14.422	0.031	0.031	0.000	0.000	0.000	0.000
73	A	81	HIS	0	0.094	0.028	16.672	0.056	0.056	0.000	0.000	0.000	0.000
74	A	82	SER	0	0.005	0.012	18.939	0.004	0.004	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.013	-0.006	15.231	0.003	0.003	0.000	0.000	0.000	0.000
76	A	84	ARG	1	0.836	0.949	11.209	-0.483	-0.483	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.933	0.959	16.130	-0.168	-0.168	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-1.001	-1.021	17.556	0.261	0.261	0.000	0.000	0.000	0.000
79	A	87	GLN	0	-0.029	-0.011	10.756	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.014	0.003	16.148	0.005	0.005	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.051	-0.023	18.322	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.935	0.973	16.596	-0.325	-0.325	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.976	-1.010	15.718	0.245	0.245	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.904	-0.922	16.296	0.325	0.325	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.001	0.016	18.004	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.049	0.007	21.433	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	95	SER	0	-0.034	-0.018	18.764	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	96	PHE	0	-0.008	-0.005	22.033	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	97	PHE	0	0.038	-0.004	24.957	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	98	ARG	1	0.967	0.984	23.533	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	99	GLN	0	0.007	0.013	24.219	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	100	LEU	0	0.047	-0.030	27.826	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	101	TYR	0	-0.021	0.006	31.049	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.041	-0.026	31.230	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.067	-0.046	29.698	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.029	0.009	33.894	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.071	0.035	32.091	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	106	SER	0	-0.014	-0.037	35.014	0.004	0.004	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.090	0.025	31.943	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.922	0.950	34.580	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.870	-0.907	35.499	0.061	0.061	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.009	0.003	29.394	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.977	-0.973	32.143	0.083	0.083	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.869	0.929	33.870	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	113	MET	0	0.024	0.016	30.960	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	TYR	0	-0.002	-0.006	27.298	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	TYR	0	0.015	-0.002	31.346	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.824	-0.913	34.391	0.056	0.056	0.000	0.000	0.000	0.000
109	A	117	PHE	0	-0.085	-0.030	25.169	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.017	0.000	29.668	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.019	-0.010	31.786	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.919	0.965	30.440	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.084	-0.042	27.309	0.006	0.006	0.000	0.000	0.000	0.000
114	A	122	ASN	0	0.004	0.034	30.812	-0.002	-0.002	0.000	0.000	0.000	0.000

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