FMO DATABASE

FMODB ID: Z635N

Calculation Name: 2E4L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E4L

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EE30

Base Structure: X-ray

Registration Date: 2023-09-20

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1514402.449923
FMO2-HF: Nuclear repulsion	1452195.758859
FMO2-HF: Total energy	-62206.691065
FMO2-MP2: Total energy	-62384.434497

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-7.59	-0.063	4.848	-3.31	-9.068	-0.019

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.013

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	6	LEU	0	-0.019	-0.007	3.676	-2.307	-0.425	-0.006	-0.918	-0.959	0.004
4	A	7	ILE	0	-0.026	-0.016	5.648	0.333	0.333	0.000	0.000	0.000	0.000
5	A	8	HIS	0	0.023	0.016	8.265	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.009	-0.005	10.652	0.051	0.051	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.002	0.010	13.452	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.024	-0.032	16.421	0.003	0.003	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.836	-0.942	19.207	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.024	-0.012	22.738	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.023	0.011	25.270	0.002	0.002	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.042	-0.029	29.061	0.001	0.001	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.014	0.046	32.148	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.016	-0.009	35.852	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.066	-0.007	34.966	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.005	-0.014	35.426	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.008	-0.024	35.184	0.003	0.003	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.043	0.044	34.595	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.011	-0.005	30.856	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.040	0.006	28.226	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.008	-0.006	21.727	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.026	0.019	23.261	0.012	0.012	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.043	-0.034	16.832	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.051	0.032	17.734	0.020	0.020	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.045	-0.024	12.110	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.053	0.040	13.378	0.057	0.057	0.000	0.000	0.000	0.000
27	A	30	TYR	0	0.013	-0.009	7.543	0.047	0.047	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.888	0.944	8.995	-0.534	-0.534	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.046	0.019	12.743	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.042	-0.005	13.510	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.063	0.010	15.491	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.850	0.928	15.142	0.028	0.028	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.753	-0.847	17.980	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.074	-0.040	17.755	0.009	0.009	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.038	0.017	21.393	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.887	-0.925	24.278	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.039	0.011	26.493	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.045	-0.041	25.855	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.004	0.005	31.468	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.018	-0.013	34.193	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.010	-0.020	29.812	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.014	-0.006	30.593	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.049	0.000	28.144	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	ASN	0	0.002	-0.003	26.782	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.710	0.802	25.267	0.074	0.074	0.000	0.000	0.000	0.000
46	A	49	MET	0	-0.006	0.031	24.556	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.812	-0.851	23.027	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.061	-0.033	20.574	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.011	-0.009	19.752	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.066	0.051	19.893	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.003	-0.007	15.462	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.042	-0.007	15.019	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.027	0.011	15.966	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.029	-0.017	14.382	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.027	-0.029	9.782	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.840	-0.894	11.375	-0.178	-0.178	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.020	0.008	13.897	0.036	0.036	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.102	-0.043	7.557	0.079	0.079	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.945	0.960	10.013	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.812	-0.879	5.093	0.917	0.917	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.048	0.036	3.172	-0.566	-0.012	0.036	-0.131	-0.459	0.000
62	A	65	CYS	0	-0.078	-0.043	2.426	-2.691	-0.106	1.360	-1.581	-2.364	-0.015
63	A	66	LYS	1	0.963	0.986	2.343	-1.115	0.191	2.877	-0.566	-3.617	-0.007
64	A	67	ILE	0	-0.017	-0.012	3.262	0.358	0.227	0.078	0.316	-0.263	0.000
65	A	68	ILE	0	0.011	0.021	6.891	0.017	0.017	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.002	0.008	10.144	0.040	0.040	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.040	-0.019	12.612	0.007	0.007	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.008	-0.006	16.271	0.021	0.021	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.755	-0.878	19.172	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.071	-0.049	21.670	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.084	0.007	22.001	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.027	0.024	24.114	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	MET	0	0.031	0.012	17.275	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.899	0.958	19.295	0.146	0.146	0.000	0.000	0.000	0.000
75	A	78	GLN	0	0.008	0.005	20.380	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.001	-0.008	21.439	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.034	-0.014	14.975	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	MET	0	-0.034	-0.004	17.772	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.063	-0.019	19.496	0.009	0.009	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.010	0.001	22.585	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.048	0.027	18.272	0.009	0.009	0.000	0.000	0.000	0.000
82	A	85	HIS	0	0.025	0.028	19.215	0.021	0.021	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.022	0.004	21.242	0.007	0.007	0.000	0.000	0.000	0.000
84	A	87	TRP	0	0.012	-0.019	23.382	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.820	0.922	16.563	0.279	0.279	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.904	0.941	23.246	0.167	0.167	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.898	0.960	25.889	0.111	0.111	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.056	0.031	27.309	0.006	0.006	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.033	-0.043	20.215	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.008	0.031	27.180	0.006	0.006	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.008	-0.006	30.257	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	SER	0	0.021	0.011	32.245	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.010	-0.024	34.777	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.915	0.960	35.070	0.070	0.070	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.052	0.042	35.095	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.051	0.006	30.963	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.033	0.000	26.494	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.935	0.963	29.427	0.074	0.074	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.068	0.025	26.349	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.013	0.013	25.323	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.778	-0.872	24.080	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.020	0.017	22.330	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	106	TRP	0	-0.005	-0.009	20.633	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.912	0.959	19.500	0.105	0.105	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.845	0.887	18.387	0.106	0.106	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.004	0.018	15.398	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.820	-0.906	14.657	-0.327	-0.327	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.974	0.985	13.729	0.183	0.183	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.004	0.000	12.441	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.030	-0.001	10.392	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.112	-0.054	9.000	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.050	-0.010	7.783	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	116	HIS	0	0.012	0.015	4.365	-0.754	-0.599	-0.001	-0.007	-0.147	0.000
114	A	117	GLN	0	0.012	0.016	2.613	-0.942	0.191	0.505	-0.418	-1.221	-0.001
115	A	118	ILE	0	-0.027	-0.026	4.467	-0.055	-0.012	-0.001	-0.005	-0.038	0.000
116	A	119	ASP	-1	-0.838	-0.870	7.460	-0.304	-0.304	0.000	0.000	0.000	0.000
117	A	120	TRP	0	0.050	0.007	9.967	0.033	0.033	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.779	0.849	12.701	0.302	0.302	0.000	0.000	0.000	0.000
119	A	122	TRP	0	0.032	0.000	16.125	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.017	0.014	19.710	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.906	0.954	21.915	0.143	0.143	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.053	0.029	24.984	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	HIS	0	0.004	0.000	25.753	0.005	0.005	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.046	0.001	26.109	0.006	0.006	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.014	-0.038	22.602	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.004	0.014	18.118	0.015	0.015	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.066	0.016	21.868	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.828	-0.923	18.543	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.034	-0.021	19.481	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.880	-0.931	22.429	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.795	0.876	23.055	0.026	0.026	0.000	0.000	0.000	0.000
132	A	135	CYS	0	-0.108	-0.058	20.937	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.828	-0.911	23.661	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.016	-0.002	26.857	0.009	0.009	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.064	-0.031	23.501	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.019	-0.002	25.715	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.866	0.930	27.480	0.047	0.047	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.003	0.002	30.292	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.009	-0.002	28.835	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.070	-0.038	30.843	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.851	-0.935	32.679	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.048	0.000	34.016	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.105	-0.048	36.017	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.032	0.037	32.773	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	THR	0	0.025	-0.011	34.731	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.067	-0.023	27.469	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.000	-0.008	32.708	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.728	-0.814	29.016	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.019	-0.031	30.033	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.005	0.015	28.934	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.030	-0.024	30.005	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.024	-0.011	31.385	0.006	0.006	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.080	0.024	34.776	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.970	-0.964	38.035	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.037	-0.017	32.815	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)