FMO DATABASE

FMODB ID: V5R51

Calculation Name: 2XLI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XLI

Chain ID: A

ChEMBL ID:

UniProt ID: Q02MM2

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	170
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1764308.676543
FMO2-HF: Nuclear repulsion	1696772.734833
FMO2-HF: Total energy	-67535.94171
FMO2-MP2: Total energy	-67735.56673

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:PHE)

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

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.
-22.873	-10.085	14.556	-8.425	-18.919	0.017

Interaction energy analysis for fragmet #1(A:-1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.019

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	1	MET	0	-0.117	-0.039	2.779	-7.485	-2.220	1.914	-2.598	-4.580	0.017
4	A	2	ASP	-1	-0.816	-0.890	2.337	-6.152	-5.143	3.776	-1.489	-3.296	-0.019
5	A	3	HIS	0	-0.031	-0.019	3.875	0.255	0.478	0.004	-0.014	-0.212	0.000
6	A	4	TYR	0	-0.012	-0.025	6.189	0.038	0.038	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.026	0.016	8.373	0.068	0.068	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.779	-0.855	11.992	-0.359	-0.359	0.000	0.000	0.000	0.000
9	A	7	ILE	0	0.002	0.001	14.042	0.025	0.025	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.850	0.899	17.156	0.166	0.166	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.008	0.004	19.967	0.008	0.008	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.885	0.945	22.922	0.097	0.097	0.000	0.000	0.000	0.000
13	A	11	PRO	0	-0.015	-0.014	26.137	0.004	0.004	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.790	-0.907	28.826	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	13	PRO	0	-0.040	-0.019	31.550	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	DGL	-1	-0.948	-0.954	34.487	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.069	-0.035	30.265	0.003	0.003	0.000	0.000	0.000	0.000
18	A	16	PRO	0	0.010	0.022	29.616	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	PRO	0	0.088	0.026	24.911	0.001	0.001	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.003	-0.002	24.371	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.020	0.016	24.739	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.078	0.038	25.212	0.001	0.001	0.000	0.000	0.000	0.000
23	A	21	MET	0	0.001	0.024	18.869	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.049	-0.039	21.045	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.004	0.007	22.587	0.003	0.003	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.029	0.025	18.514	0.004	0.004	0.000	0.000	0.000	0.000
27	A	25	PHE	0	0.015	-0.007	14.627	0.005	0.005	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.013	-0.015	18.932	0.007	0.007	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.909	0.954	21.566	0.051	0.051	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.026	0.013	13.455	0.008	0.008	0.000	0.000	0.000	0.000
31	A	29	HIS	0	-0.024	-0.017	17.355	0.015	0.015	0.000	0.000	0.000	0.000
32	A	30	GLN	0	-0.028	-0.016	18.595	0.012	0.012	0.000	0.000	0.000	0.000
33	A	31	ALA	0	0.031	0.016	18.042	0.012	0.012	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.002	-0.001	12.629	0.015	0.015	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.082	-0.037	16.847	0.024	0.024	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.034	-0.003	19.643	0.011	0.011	0.000	0.000	0.000	0.000
37	A	35	GLN	0	-0.010	0.000	14.919	0.007	0.007	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.001	0.002	17.843	0.019	0.019	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.013	0.004	14.206	0.019	0.019	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.841	-0.904	12.006	0.315	0.315	0.000	0.000	0.000	0.000
41	A	39	ARG	1	0.948	0.946	7.995	-0.697	-0.697	0.000	0.000	0.000	0.000
42	A	40	ILE	0	0.011	0.022	7.805	0.039	0.039	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.024	0.019	6.923	0.009	0.009	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.044	-0.013	7.859	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	43	SER	0	-0.008	-0.005	8.815	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.030	-0.007	10.717	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	45	PRO	0	0.001	-0.006	12.319	0.024	0.024	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.760	-0.843	14.102	-0.173	-0.173	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.092	-0.034	15.371	0.017	0.017	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.794	-0.881	18.324	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.851	-0.947	16.951	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	50	SER	0	-0.049	-0.023	21.317	0.007	0.007	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.863	0.928	24.663	0.075	0.075	0.000	0.000	0.000	0.000
54	A	52	SER	0	0.011	0.013	22.761	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.942	0.967	22.806	0.071	0.071	0.000	0.000	0.000	0.000
56	A	54	LEU	0	0.002	0.000	17.244	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	55	GLY	0	0.022	0.022	18.275	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.872	-0.958	20.607	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.756	0.854	14.559	0.238	0.238	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.004	0.001	13.777	0.003	0.003	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.803	0.882	8.122	0.454	0.454	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.051	-0.024	10.244	0.003	0.003	0.000	0.000	0.000	0.000
63	A	61	HIS	0	0.018	-0.008	4.717	-0.465	-0.356	-0.001	-0.005	-0.103	0.000
64	A	62	ALA	0	0.032	-0.005	6.169	0.222	0.222	0.000	0.000	0.000	0.000
65	A	63	SER	0	0.060	0.024	6.575	-0.249	-0.249	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.046	0.015	8.075	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.814	-0.902	10.802	0.049	0.049	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.897	-0.921	10.290	0.384	0.384	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.028	-0.020	9.600	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.895	0.927	11.988	0.111	0.111	0.000	0.000	0.000	0.000
71	A	69	ALA	0	-0.004	0.002	15.256	0.001	0.001	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.077	-0.033	13.996	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.032	-0.030	14.173	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.002	0.020	17.621	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.870	0.948	19.166	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	74	PRO	0	0.042	0.026	21.863	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	75	TRP	0	-0.004	-0.020	16.709	0.005	0.005	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.004	-0.012	19.517	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.836	-0.904	23.180	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	78	GLY	0	-0.004	-0.008	26.876	0.002	0.002	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.014	-0.009	23.041	0.001	0.001	0.000	0.000	0.000	0.000
82	A	80	ARG	1	0.904	0.937	22.674	0.068	0.068	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.861	-0.907	25.567	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	82	HIS	0	-0.043	-0.028	26.436	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.062	-0.037	21.031	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	84	GLN	0	-0.043	-0.021	21.996	0.011	0.011	0.000	0.000	0.000	0.000
87	A	85	PHE	0	-0.023	-0.013	18.303	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.005	0.015	16.424	0.006	0.006	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.921	-0.969	16.482	-0.220	-0.220	0.000	0.000	0.000	0.000
90	A	88	PRO	0	-0.051	-0.038	12.849	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.002	0.013	11.289	0.022	0.022	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.036	0.018	7.325	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	91	VAL	0	-0.066	-0.042	4.073	-0.051	0.140	0.000	-0.019	-0.172	0.000
94	A	92	PRO	0	0.000	0.002	7.413	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	93	HIS	0	-0.037	0.011	7.006	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.040	0.003	8.459	0.053	0.053	0.000	0.000	0.000	0.000
97	A	95	THR	0	-0.004	-0.018	6.683	-0.062	-0.062	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.026	-0.003	8.342	0.130	0.130	0.000	0.000	0.000	0.000
99	A	97	TYR	0	0.004	0.012	2.694	-3.630	-1.117	2.330	-1.247	-3.597	0.015
100	A	98	ARG	1	0.805	0.893	6.753	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	99	GLN	0	0.040	0.033	6.987	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.029	0.012	8.874	0.045	0.045	0.000	0.000	0.000	0.000
103	A	101	SER	0	0.050	0.028	10.896	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.968	1.002	13.539	0.014	0.014	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.037	-0.016	16.946	0.010	0.010	0.000	0.000	0.000	0.000
106	A	104	GLN	0	-0.029	-0.030	19.685	0.000	0.000	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.075	0.036	23.148	0.003	0.003	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.936	0.963	26.450	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	107	SER	0	0.032	0.006	29.346	0.000	0.000	0.000	0.000	0.000	0.000
110	A	108	ASN	0	0.000	0.015	31.072	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.097	0.041	33.696	0.003	0.003	0.000	0.000	0.000	0.000
112	A	110	GLU	-1	-0.755	-0.852	36.346	0.004	0.004	0.000	0.000	0.000	0.000
113	A	111	ARG	1	0.971	0.987	30.716	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.033	-0.025	32.810	0.003	0.003	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.981	0.970	35.319	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.853	0.881	37.857	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.914	0.947	31.188	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	116	LEU	0	0.020	0.016	36.870	0.002	0.002	0.000	0.000	0.000	0.000
119	A	117	MET	0	0.047	0.058	38.498	0.001	0.001	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.934	0.988	37.378	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.931	0.976	34.569	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.045	-0.026	23.126	0.002	0.002	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.938	-0.964	25.943	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	141	LEU	0	-0.013	-0.014	19.956	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	142	PRO	0	0.077	0.052	19.067	0.004	0.004	0.000	0.000	0.000	0.000
126	A	143	PHE	0	-0.065	-0.046	20.849	0.003	0.003	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.041	0.046	19.569	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	145	THR	0	-0.036	-0.033	22.236	0.009	0.009	0.000	0.000	0.000	0.000
129	A	146	LEU	0	0.027	0.010	20.721	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	147	ARG	1	0.976	0.983	25.245	0.013	0.013	0.000	0.000	0.000	0.000
131	A	148	SER	0	-0.068	-0.018	26.979	0.002	0.002	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.032	0.008	27.371	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	150	SER	0	0.033	0.013	29.141	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	151	THR	0	-0.004	-0.020	31.447	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	152	GLY	0	0.036	0.032	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	153	GLN	0	-0.025	-0.007	31.491	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	154	HIS	0	0.034	0.014	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	155	PHE	0	-0.062	-0.026	22.716	0.002	0.002	0.000	0.000	0.000	0.000
139	A	156	ARG	1	0.972	1.002	25.320	0.027	0.027	0.000	0.000	0.000	0.000
140	A	157	LEU	0	-0.044	-0.026	17.961	0.007	0.007	0.000	0.000	0.000	0.000
141	A	158	PHE	0	0.003	-0.010	20.586	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	159	ILE	0	-0.004	-0.002	14.797	0.004	0.004	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.978	0.988	15.879	0.032	0.032	0.000	0.000	0.000	0.000
144	A	161	HIS	0	0.048	0.028	11.799	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	162	GLY	0	-0.005	0.006	12.375	0.011	0.011	0.000	0.000	0.000	0.000
146	A	163	PRO	0	0.025	0.013	13.006	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.004	-0.002	11.494	0.014	0.014	0.000	0.000	0.000	0.000
148	A	165	GLN	0	-0.071	-0.046	8.228	-0.071	-0.071	0.000	0.000	0.000	0.000
149	A	166	VAL	0	0.025	0.006	9.671	0.086	0.086	0.000	0.000	0.000	0.000
150	A	167	THR	0	0.053	0.030	6.353	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.039	-0.012	2.438	-0.622	-0.305	2.775	-0.926	-2.166	0.004
152	A	169	GLU	-1	-0.835	-0.901	4.519	-0.450	-0.222	-0.001	-0.027	-0.200	0.000
153	A	170	GLU	-1	-0.977	-0.986	4.240	0.474	0.683	-0.001	-0.033	-0.175	0.000
154	A	171	GLY	0	-0.007	-0.015	6.087	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	172	GLY	0	0.007	0.011	6.282	0.069	0.069	0.000	0.000	0.000	0.000
156	A	173	PHE	0	-0.033	-0.036	4.513	-0.188	-0.077	-0.001	-0.004	-0.106	0.000
157	A	174	THR	0	-0.043	-0.037	10.218	0.055	0.055	0.000	0.000	0.000	0.000
158	A	175	CYS	0	0.044	0.035	13.048	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	176	TYR	0	-0.049	-0.044	15.066	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.078	0.044	11.159	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	178	LEU	0	-0.066	-0.033	10.053	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	179	SER	0	-0.018	-0.029	8.487	0.059	0.059	0.000	0.000	0.000	0.000
163	A	180	LYS	1	0.758	0.866	9.884	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	181	GLY	0	0.026	0.007	9.584	0.058	0.058	0.000	0.000	0.000	0.000
165	A	182	GLY	0	0.018	0.042	5.540	0.018	0.018	0.000	0.000	0.000	0.000
166	A	183	PHE	0	-0.005	0.007	3.846	-0.067	0.284	0.000	-0.064	-0.287	0.000
167	A	184	VAL	0	0.003	-0.005	2.676	-3.707	-1.793	0.763	-1.049	-1.628	-0.011
168	A	185	PRO	0	0.032	0.031	2.105	-0.284	0.020	2.999	-0.943	-2.360	0.011
169	A	186	TRP	0	-0.031	-0.034	4.917	-0.415	-0.371	-0.001	-0.007	-0.037	0.000
170	A	187	PHE	0	0.052	0.026	6.521	0.012	0.012	0.000	0.000	0.000	0.000

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