FMO DATABASE

FMODB ID: LJ929

Calculation Name: 2I15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I15

Chain ID: A

ChEMBL ID:

UniProt ID: P75364

Base Structure: X-ray

Registration Date: 2023-06-19

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-911903.60687
FMO2-HF: Nuclear repulsion	861826.709591
FMO2-HF: Total energy	-50076.897279
FMO2-MP2: Total energy	-50222.218404

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.
-4.208	0.771	2.451	-2.184	-5.245	0.004

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 : 0.061 / q_NPA : 0.034

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	PRO	0	0.067	0.013	2.857	-1.574	1.843	0.530	-1.572	-2.375	0.002
4	A	4	GLN	0	0.048	0.029	4.305	0.564	0.782	-0.001	-0.008	-0.209	0.000
5	A	5	LEU	0	0.010	0.007	3.688	-0.256	0.198	0.005	-0.061	-0.397	0.000
6	A	6	LEU	0	0.002	0.002	2.936	-0.722	-0.022	1.900	-0.626	-1.975	0.002
7	A	7	ALA	0	0.016	0.008	4.493	-0.697	-0.662	0.018	0.095	-0.147	0.000
8	A	8	LEU	0	0.029	0.027	8.010	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.927	0.959	4.446	-1.464	-1.309	-0.001	-0.012	-0.142	0.000
10	A	10	GLN	0	-0.004	-0.014	7.794	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.007	0.016	9.269	-0.151	-0.151	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.060	0.034	11.087	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.074	-0.032	8.781	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.001	-0.028	12.156	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.896	-0.945	14.555	0.147	0.147	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.041	-0.024	15.250	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.888	-0.935	13.557	0.354	0.354	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.759	0.892	17.907	-0.204	-0.204	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	-0.001	20.449	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.820	-0.890	22.488	0.101	0.101	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.031	0.009	20.332	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.796	-0.870	23.309	0.078	0.078	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.046	-0.042	26.538	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.015	-0.013	19.067	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.830	0.876	23.550	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.001	0.002	24.440	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.054	0.032	26.002	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.027	0.036	19.733	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.000	-0.020	24.277	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.883	0.949	26.662	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.021	-0.023	25.131	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.027	0.009	22.511	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-1.028	-1.010	26.105	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.803	0.901	29.363	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.816	-0.914	24.961	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.118	-0.067	25.839	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.011	0.016	29.487	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.097	-0.052	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.029	-0.002	33.924	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.050	-0.007	36.413	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.088	0.032	31.068	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.070	-0.048	33.574	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.948	-0.962	35.679	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.936	-0.946	31.258	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.977	-0.982	28.221	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.796	-0.907	27.443	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.158	-0.106	26.819	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.940	-0.944	22.495	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.839	-0.930	21.764	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.023	-0.011	20.473	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.059	0.008	22.428	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.096	-0.052	24.460	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.018	0.000	25.496	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.111	0.092	26.709	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.891	0.931	28.592	0.047	0.047	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.121	-0.070	29.800	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.131	0.083	30.405	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.051	0.001	32.712	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.034	-0.036	34.579	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.938	-0.968	35.141	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.044	0.003	36.330	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.026	0.000	38.120	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.049	-0.028	40.600	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.040	0.021	38.894	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.010	0.009	41.887	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.044	-0.044	43.579	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.915	-0.960	45.773	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.006	45.122	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.019	0.000	47.102	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.800	0.930	49.693	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.003	-0.006	52.171	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.048	-0.031	54.654	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.911	-0.966	56.226	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.079	-0.034	58.232	0.000	0.000	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.001	-0.025	61.471	0.000	0.000	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.941	0.968	61.171	0.002	0.002	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.135	0.088	58.411	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.916	-0.919	58.988	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.074	0.024	56.418	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	LYS	1	0.894	0.958	55.470	0.007	0.007	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.025	-0.022	54.583	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	CYS	0	0.006	0.022	52.761	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.061	-0.041	50.770	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.059	-0.044	50.043	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	SER	0	0.028	0.007	49.080	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.025	0.007	43.663	0.000	0.000	0.000	0.000	0.000	0.000
87	A	94	TYR	0	-0.021	-0.035	45.001	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.905	-0.954	45.112	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	96	ALA	0	0.018	0.031	42.533	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.006	0.007	39.769	0.000	0.000	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.014	-0.002	41.031	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.061	0.025	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.086	0.034	34.484	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.031	-0.035	38.027	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	102	SER	0	0.022	0.008	39.504	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.080	0.066	34.707	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.012	0.020	36.556	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.039	-0.020	38.066	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	ILE	0	0.003	-0.003	34.988	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	107	THR	0	-0.033	-0.032	33.209	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.818	0.911	35.590	0.024	0.024	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.011	0.013	38.104	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	110	VAL	0	-0.097	-0.050	39.528	0.001	0.001	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.849	-0.917	42.263	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.094	0.034	41.055	0.000	0.000	0.000	0.000	0.000	0.000
106	A	113	GLY	0	0.038	0.017	43.976	0.000	0.000	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.869	0.928	47.498	0.016	0.016	0.000	0.000	0.000	0.000
108	A	115	TYR	0	0.005	0.013	42.220	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	116	HIS	0	0.031	0.014	42.973	0.000	0.000	0.000	0.000	0.000	0.000
110	A	117	GLN	0	0.028	0.010	47.488	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	GLN	0	-0.067	-0.041	48.568	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.029	-0.001	46.564	0.000	0.000	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.066	0.016	49.542	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.933	0.982	52.364	0.013	0.013	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.872	0.941	48.952	0.019	0.019	0.000	0.000	0.000	0.000
116	A	123	PHE	0	0.015	0.009	48.710	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.025	-0.023	53.666	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.020	-0.012	50.027	0.001	0.001	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.030	-0.004	53.441	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	THR	0	-0.003	-0.009	49.397	0.000	0.000	0.000	0.000	0.000	0.000
121	A	128	VAL	0	0.027	0.006	46.038	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	TYR	0	-0.012	0.024	44.295	0.000	0.000	0.000	0.000	0.000	0.000

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