FMO DATABASE

FMODB ID: 1747Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1761280.858353
FMO2-HF: Nuclear repulsion	1693744.401841
FMO2-HF: Total energy	-67536.456513
FMO2-MP2: Total energy	-67736.014543

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.
-27.038	-11.708	14.536	-9.143	-20.72	0.03

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 : 0.028 / 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	1	MET	0	-0.117	-0.042	2.730	-6.614	-1.698	2.293	-2.578	-4.630	0.016
4	A	2	ASP	-1	-0.813	-0.896	2.450	-6.520	-4.870	2.458	-1.216	-2.891	-0.015
5	A	3	HIS	0	-0.017	-0.010	3.933	0.275	0.500	0.002	-0.003	-0.224	0.000
6	A	4	TYR	0	-0.023	-0.026	5.876	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.017	0.009	7.999	0.108	0.108	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.788	-0.856	11.619	-0.416	-0.416	0.000	0.000	0.000	0.000
9	A	7	ILE	0	0.005	-0.002	13.598	0.030	0.030	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.837	0.893	16.641	0.187	0.187	0.000	0.000	0.000	0.000
11	A	9	LEU	0	0.009	0.001	19.592	0.006	0.006	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.859	0.935	22.776	0.117	0.117	0.000	0.000	0.000	0.000
13	A	11	PRO	0	-0.019	-0.011	26.093	0.003	0.003	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.775	-0.894	28.697	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	13	PRO	0	-0.048	-0.031	31.484	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	DGL	-1	-0.945	-0.955	34.426	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.058	-0.026	29.651	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	PRO	0	0.024	0.025	29.552	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	17	PRO	0	0.069	0.019	24.639	0.000	0.000	0.000	0.000	0.000	0.000
20	A	18	ALA	0	0.009	0.004	23.945	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.001	0.016	24.452	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.058	0.031	24.911	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	21	MET	0	0.021	0.034	18.605	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.049	-0.051	20.735	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.021	0.001	22.461	0.002	0.002	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.032	0.022	18.373	0.002	0.002	0.000	0.000	0.000	0.000
27	A	25	PHE	0	0.014	-0.003	14.359	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.020	-0.012	18.807	0.004	0.004	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.860	0.929	21.349	0.080	0.080	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.024	0.012	13.145	0.005	0.005	0.000	0.000	0.000	0.000
31	A	29	HIS	0	-0.039	-0.027	17.051	0.013	0.013	0.000	0.000	0.000	0.000
32	A	30	GLN	0	-0.019	-0.018	18.426	0.009	0.009	0.000	0.000	0.000	0.000
33	A	31	ALA	0	0.019	0.013	17.460	0.011	0.011	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.000	-0.003	12.196	0.012	0.012	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.074	-0.042	16.481	0.023	0.023	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.012	0.007	19.504	0.014	0.014	0.000	0.000	0.000	0.000
37	A	35	GLN	0	0.020	0.010	14.219	0.011	0.011	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.017	0.005	17.619	0.022	0.022	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.018	-0.006	14.358	0.018	0.018	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.844	-0.902	11.628	0.222	0.222	0.000	0.000	0.000	0.000
41	A	39	ARG	1	0.942	0.942	8.037	-0.582	-0.582	0.000	0.000	0.000	0.000
42	A	40	ILE	0	0.018	0.014	7.773	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.014	0.008	6.942	0.054	0.054	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.060	-0.025	7.796	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	43	SER	0	-0.001	0.004	8.404	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.061	0.005	10.250	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	45	PRO	0	-0.023	-0.009	12.081	0.031	0.031	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.773	-0.840	13.926	-0.183	-0.183	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.062	-0.022	15.029	0.018	0.018	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.783	-0.870	17.905	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.836	-0.930	16.640	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	50	SER	0	-0.072	-0.042	20.976	0.007	0.007	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.871	0.934	24.277	0.074	0.074	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.013	-0.019	22.609	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.935	0.964	22.331	0.075	0.075	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.013	-0.008	16.726	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	55	GLY	0	0.034	0.027	18.156	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.859	-0.950	20.201	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.766	0.847	14.801	0.257	0.257	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.027	-0.007	13.258	0.007	0.007	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.814	0.890	7.837	0.510	0.510	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.020	-0.006	9.720	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	61	HIS	0	0.023	-0.005	4.368	-0.661	-0.470	-0.001	-0.012	-0.178	0.000
64	A	62	ALA	0	0.023	-0.007	5.775	0.263	0.263	0.000	0.000	0.000	0.000
65	A	63	SER	0	0.055	0.008	5.856	-0.269	-0.269	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.029	0.009	7.765	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.833	-0.903	10.331	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.877	-0.902	9.975	0.234	0.234	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.011	-0.008	9.365	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.870	0.915	11.711	0.216	0.216	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.012	0.006	15.058	0.011	0.011	0.000	0.000	0.000	0.000
72	A	70	LEU	0	-0.069	-0.027	13.768	0.011	0.011	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.023	-0.032	13.707	0.009	0.009	0.000	0.000	0.000	0.000
74	A	72	ALA	0	0.002	0.018	17.114	0.006	0.006	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.849	0.950	18.695	0.035	0.035	0.000	0.000	0.000	0.000
76	A	74	PRO	0	0.036	0.022	21.655	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	75	TRP	0	-0.005	-0.023	16.841	0.007	0.007	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.006	-0.005	19.498	0.003	0.003	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.765	-0.852	22.985	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	78	GLY	0	-0.008	-0.010	26.732	0.003	0.003	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.020	-0.007	22.765	0.002	0.002	0.000	0.000	0.000	0.000
82	A	80	ARG	1	0.852	0.887	22.178	0.101	0.101	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.865	-0.915	25.128	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	82	HIS	0	-0.038	-0.037	26.138	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.043	-0.018	20.499	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	84	GLN	0	-0.014	-0.002	21.731	0.018	0.018	0.000	0.000	0.000	0.000
87	A	85	PHE	0	-0.016	-0.011	17.847	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.004	0.012	15.900	0.012	0.012	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.905	-0.957	16.244	-0.250	-0.250	0.000	0.000	0.000	0.000
90	A	88	PRO	0	-0.072	-0.050	12.618	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.009	0.020	11.010	0.037	0.037	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.037	0.020	7.117	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	91	VAL	0	-0.046	-0.031	3.882	-0.076	0.182	0.001	-0.036	-0.223	0.000
94	A	92	PRO	0	-0.005	0.004	7.082	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	93	HIS	0	-0.034	-0.004	6.900	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.040	0.011	8.576	0.044	0.044	0.000	0.000	0.000	0.000
97	A	95	THR	0	-0.009	-0.013	7.099	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.015	-0.002	8.550	0.143	0.143	0.000	0.000	0.000	0.000
99	A	97	TYR	0	0.008	0.011	2.655	-7.351	-3.616	3.456	-2.082	-5.109	0.024
100	A	98	ARG	1	0.767	0.867	7.088	-0.146	-0.146	0.000	0.000	0.000	0.000
101	A	99	GLN	0	0.028	0.047	7.106	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.027	0.003	8.586	0.042	0.042	0.000	0.000	0.000	0.000
103	A	101	SER	0	0.019	0.005	10.618	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.914	0.977	13.390	0.042	0.042	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.031	-0.004	16.902	0.011	0.011	0.000	0.000	0.000	0.000
106	A	104	GLN	0	-0.018	-0.028	19.940	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.068	0.032	23.477	0.003	0.003	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.938	0.965	26.758	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	107	SER	0	0.044	0.011	29.417	0.001	0.001	0.000	0.000	0.000	0.000
110	A	108	ASN	0	-0.004	0.018	31.115	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.086	0.035	33.628	0.002	0.002	0.000	0.000	0.000	0.000
112	A	110	GLU	-1	-0.774	-0.865	36.155	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	111	ARG	1	0.992	0.998	30.880	0.003	0.003	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.016	-0.008	32.665	0.002	0.002	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.969	0.949	35.106	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.883	0.906	37.958	0.003	0.003	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.913	0.967	30.655	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	116	LEU	0	0.006	0.005	36.444	0.002	0.002	0.000	0.000	0.000	0.000
119	A	117	MET	0	0.060	0.061	38.260	0.001	0.001	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.890	0.942	37.581	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.949	0.996	35.044	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	139	LEU	0	-0.048	-0.025	23.116	0.002	0.002	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.902	-0.931	26.078	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	141	LEU	0	0.006	-0.017	19.173	0.001	0.001	0.000	0.000	0.000	0.000
125	A	142	PRO	0	0.061	0.041	18.779	0.002	0.002	0.000	0.000	0.000	0.000
126	A	143	PHE	0	-0.078	-0.039	20.232	0.001	0.001	0.000	0.000	0.000	0.000
127	A	144	VAL	0	0.049	0.052	19.266	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	145	THR	0	-0.038	-0.045	21.989	0.010	0.010	0.000	0.000	0.000	0.000
129	A	146	LEU	0	0.038	0.023	20.509	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	147	ARG	1	0.928	0.967	25.069	0.031	0.031	0.000	0.000	0.000	0.000
131	A	148	SER	0	-0.045	-0.031	26.707	0.000	0.000	0.000	0.000	0.000	0.000
132	A	149	GLN	0	0.025	0.005	27.170	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	150	SER	0	0.040	0.025	28.960	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	151	THR	0	0.013	-0.007	31.425	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	152	GLY	0	0.034	0.027	32.048	0.000	0.000	0.000	0.000	0.000	0.000
136	A	153	GLN	0	-0.003	0.007	31.444	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	154	HIS	0	0.032	0.014	29.200	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	155	PHE	0	-0.064	-0.032	22.503	0.004	0.004	0.000	0.000	0.000	0.000
139	A	156	ARG	1	0.961	1.000	24.846	0.037	0.037	0.000	0.000	0.000	0.000
140	A	157	LEU	0	-0.028	-0.018	17.588	0.009	0.009	0.000	0.000	0.000	0.000
141	A	158	PHE	0	0.025	0.002	20.187	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	159	ILE	0	0.000	-0.005	14.447	0.003	0.003	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.967	0.992	15.463	0.032	0.032	0.000	0.000	0.000	0.000
144	A	161	HIS	0	0.055	0.035	11.462	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	162	GLY	0	-0.019	-0.008	12.022	0.012	0.012	0.000	0.000	0.000	0.000
146	A	163	PRO	0	0.025	0.012	13.378	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.004	0.001	11.757	0.019	0.019	0.000	0.000	0.000	0.000
148	A	165	GLN	0	-0.078	-0.052	8.355	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	166	VAL	0	0.028	0.000	9.529	0.086	0.086	0.000	0.000	0.000	0.000
150	A	167	THR	0	0.042	0.026	5.983	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	168	ALA	0	-0.042	-0.014	2.408	-0.676	-0.409	2.915	-0.989	-2.194	0.004
152	A	169	GLU	-1	-0.841	-0.904	4.529	-0.381	-0.163	-0.001	-0.028	-0.188	0.000
153	A	170	GLU	-1	-0.964	-0.981	4.564	0.663	0.809	-0.001	-0.010	-0.135	0.000
154	A	171	GLY	0	-0.021	-0.019	5.993	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	172	GLY	0	0.008	0.017	6.339	0.080	0.080	0.000	0.000	0.000	0.000
156	A	173	PHE	0	-0.030	-0.010	4.433	-0.203	-0.071	-0.001	-0.004	-0.127	0.000
157	A	174	THR	0	0.001	-0.005	10.083	0.078	0.078	0.000	0.000	0.000	0.000
158	A	175	CYS	0	0.023	0.011	13.139	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	176	TYR	0	-0.029	-0.024	14.964	0.000	0.000	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.061	0.037	11.003	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	178	LEU	0	-0.039	-0.027	9.894	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	179	SER	0	-0.031	-0.045	8.186	0.051	0.051	0.000	0.000	0.000	0.000
163	A	180	LYS	1	0.744	0.858	9.743	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	181	GLY	0	0.026	0.010	9.437	0.064	0.064	0.000	0.000	0.000	0.000
165	A	182	GLY	0	0.028	0.041	5.296	0.025	0.025	0.000	0.000	0.000	0.000
166	A	183	PHE	0	0.018	0.008	3.577	-0.031	0.326	0.001	-0.063	-0.295	0.000
167	A	184	VAL	0	0.003	-0.003	2.567	-4.062	-1.895	1.344	-1.325	-2.185	-0.011
168	A	185	PRO	0	0.032	0.036	2.434	-0.988	0.043	2.071	-0.795	-2.307	0.012
169	A	186	TRP	0	-0.017	-0.031	5.269	-0.562	-0.525	-0.001	-0.002	-0.034	0.000
170	A	187	PHE	0	0.046	0.022	6.502	0.003	0.003	0.000	0.000	0.000	0.000

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