FMO DATABASE

FMODB ID: 3JQ2L

Calculation Name: 2I2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I2L

Chain ID: A

ChEMBL ID:

UniProt ID: O34401

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:

Apendix: None

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	134
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1131147.757697
FMO2-HF: Nuclear repulsion	1077799.964248
FMO2-HF: Total energy	-53347.793449
FMO2-MP2: Total energy	-53503.748214

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:1:MET)

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

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.
-9.286	-3.564	6.14	-3.343	-8.518	-0.023

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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	3	THR	0	0.004	-0.014	2.483	-1.337	1.940	0.527	-1.322	-2.482	0.003
4	A	4	ALA	0	-0.004	0.013	2.945	-0.098	0.843	0.138	-0.263	-0.816	-0.001
5	A	5	TYR	0	0.009	0.008	4.119	0.820	0.929	0.003	-0.023	-0.089	0.000
6	A	6	ARG	1	0.938	0.935	7.859	0.551	0.551	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.011	-0.012	10.934	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.038	0.019	14.362	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.828	-0.921	17.662	-0.356	-0.356	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.038	0.019	20.072	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.948	-0.965	22.254	-0.215	-0.215	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.090	-0.054	18.953	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.075	-0.020	13.981	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.031	-0.024	13.319	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.006	0.005	8.204	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.001	-0.011	2.658	-3.445	-2.899	3.929	-1.322	-3.153	-0.025
17	A	17	ASP	-1	-0.941	-0.979	5.513	-1.543	-1.543	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.878	-0.929	7.129	-0.452	-0.452	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.895	-0.962	10.661	-0.444	-0.444	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.052	-0.034	12.723	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.085	-0.041	11.110	0.057	0.057	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.015	-0.005	10.574	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	0.018	10.200	0.129	0.129	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.066	-0.038	12.043	0.029	0.029	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.037	0.016	12.745	0.029	0.029	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.930	0.953	16.066	0.293	0.293	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.008	-0.018	19.379	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.062	-0.047	21.010	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.024	-0.001	19.566	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.837	-0.883	19.586	-0.257	-0.257	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.003	0.005	15.740	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.023	-0.032	16.502	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.018	0.024	12.637	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.904	0.948	14.718	0.414	0.414	0.000	0.000	0.000	0.000
35	A	35	ARG	1	1.020	1.030	14.707	0.397	0.397	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.003	0.004	16.383	0.041	0.041	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.006	18.036	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.007	-0.008	21.215	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.896	-0.938	21.784	-0.168	-0.168	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.024	-0.016	22.764	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.023	-0.015	17.131	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.031	-0.032	19.742	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.033	-0.037	19.481	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.001	0.027	17.436	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.027	0.018	17.877	0.025	0.025	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.860	-0.960	19.482	-0.317	-0.317	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.006	0.030	19.697	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.046	-0.014	21.178	0.025	0.025	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.030	0.014	23.215	0.030	0.030	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.947	0.947	23.718	0.198	0.198	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.026	-0.003	24.983	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.031	-0.002	19.944	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.020	-0.004	18.191	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.001	0.003	11.577	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.083	-0.016	12.946	0.040	0.040	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.023	0.000	7.969	-0.199	-0.199	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.018	-0.001	6.976	0.212	0.212	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.012	0.012	6.947	-0.211	-0.211	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.895	0.944	4.578	-2.141	-1.882	0.000	-0.044	-0.214	0.000
60	A	60	VAL	0	0.036	0.019	7.585	0.136	0.136	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.980	0.995	11.015	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.038	-0.014	9.609	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.956	0.974	8.920	0.158	0.158	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.026	0.008	2.323	-0.632	-0.042	1.543	-0.369	-1.764	0.000
65	A	65	ILE	0	-0.038	0.011	8.018	0.050	0.050	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.012	-0.037	6.667	-0.316	-0.316	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.774	-0.913	11.762	-0.361	-0.361	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.817	0.926	13.126	0.421	0.421	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.082	0.078	16.901	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.084	-0.032	17.359	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.059	0.031	20.372	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.868	0.935	22.585	0.054	0.054	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.042	-0.023	24.078	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.084	-0.062	26.141	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.034	-0.040	25.935	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.899	-0.903	28.306	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.908	-0.953	32.081	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.887	0.925	30.273	0.040	0.040	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.903	-0.967	33.087	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.040	0.015	29.810	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.091	-0.033	28.089	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.821	-0.892	26.908	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.036	-0.028	24.261	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.026	0.000	23.219	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.873	-0.955	20.430	-0.225	-0.225	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.105	-0.057	15.258	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	LYS	1	1.022	1.016	17.655	0.118	0.118	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.063	-0.019	12.536	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.036	0.004	16.748	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.906	-0.944	19.484	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.039	-0.016	16.129	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.042	-0.033	15.392	0.027	0.027	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.010	-0.004	10.861	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.004	-0.015	15.936	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.017	-0.015	19.409	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.807	-0.905	21.595	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.085	-0.062	23.889	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.085	0.049	26.615	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.850	0.893	29.329	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.108	-0.020	25.984	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.023	0.029	29.829	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.059	-0.042	32.134	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.839	-0.929	28.126	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.053	-0.040	26.439	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.825	-0.883	28.350	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.032	-0.009	24.066	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.014	-0.012	21.861	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.049	0.027	16.477	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.050	0.013	14.574	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.080	-0.071	14.875	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.081	-0.044	15.547	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.022	0.007	18.914	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.905	-0.951	21.357	0.063	0.063	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.022	-0.009	23.674	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.001	-0.005	23.984	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.021	0.011	21.723	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.026	-0.022	18.123	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.963	-0.975	18.250	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.047	-0.047	13.967	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.006	0.007	17.303	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.019	0.001	18.528	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.878	-0.937	16.733	-0.410	-0.410	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.120	0.074	18.819	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.029	-0.017	18.210	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.077	-0.058	17.389	0.038	0.038	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.035	-0.005	21.075	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.009	0.005	23.797	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.900	-0.973	25.929	-0.153	-0.153	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.015	-0.004	23.235	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.081	-0.028	23.826	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.877	-0.963	27.585	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.043	0.007	31.124	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.023	0.025	30.211	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.904	0.944	32.794	0.053	0.053	0.000	0.000	0.000	0.000

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