FMO DATABASE

FMODB ID: Q1Q7Y

Calculation Name: 3EWL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EWL

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LE83

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1351840.71314
FMO2-HF: Nuclear repulsion	1294890.068374
FMO2-HF: Total energy	-56950.644766
FMO2-MP2: Total energy	-57113.743298

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-33.985	-28.265	20.45	-11.858	-14.317	-0.014

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	0	ALA	0	0.106	0.044	3.709	-1.954	0.221	-0.010	-1.081	-1.083	0.005
4	A	1	GLY	0	-0.011	0.002	6.145	0.047	0.047	0.000	0.000	0.000	0.000
5	A	2	MET	0	-0.020	-0.023	2.837	0.156	0.638	0.147	-0.139	-0.491	0.000
6	A	3	LYS	1	0.947	0.974	4.505	-1.956	-1.807	-0.001	-0.022	-0.127	0.000
7	A	4	ALA	0	0.028	0.020	2.481	-0.183	1.679	1.251	-1.511	-1.603	0.002
8	A	5	ALA	0	0.015	0.008	1.798	-6.471	-12.770	13.336	-3.728	-3.311	0.028
9	A	6	ASP	-1	-0.817	-0.871	3.687	-1.600	-1.301	0.040	-0.082	-0.257	0.003
10	A	7	PHE	0	0.019	0.015	6.824	-0.323	-0.323	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.039	-0.030	9.758	0.014	0.014	0.000	0.000	0.000	0.000
12	A	9	TYR	0	0.009	0.008	13.061	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	10	VAL	0	-0.009	0.007	15.292	0.024	0.024	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.030	0.002	18.714	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	12	VAL	0	0.023	0.005	20.901	0.000	0.000	0.000	0.000	0.000	0.000
16	A	13	HIS	0	-0.021	-0.004	24.186	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.011	0.004	24.209	0.004	0.004	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.865	-0.914	21.752	0.125	0.125	0.000	0.000	0.000	0.000
19	A	16	ASN	0	-0.027	-0.020	19.115	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	17	SER	0	-0.002	-0.012	16.866	0.028	0.028	0.000	0.000	0.000	0.000
21	A	18	ARG	1	0.924	0.960	12.074	-0.670	-0.670	0.000	0.000	0.000	0.000
22	A	19	MET	0	0.037	0.047	6.662	-0.182	-0.182	0.000	0.000	0.000	0.000
23	A	20	SER	0	-0.078	-0.082	10.322	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.909	0.953	11.651	-0.460	-0.460	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.008	0.024	13.909	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.947	0.986	14.617	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	24	ALA	0	0.039	-0.004	15.779	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	25	GLN	0	-0.027	0.004	15.450	0.058	0.058	0.000	0.000	0.000	0.000
29	A	26	TYR	0	0.052	0.032	13.411	0.013	0.013	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.037	-0.019	10.738	0.038	0.038	0.000	0.000	0.000	0.000
31	A	28	MET	0	0.028	0.025	10.849	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.049	-0.022	5.812	0.056	0.056	0.000	0.000	0.000	0.000
33	A	30	PHE	0	0.014	0.004	9.793	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	31	PHE	0	-0.002	-0.004	5.878	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	32	TYR	0	0.021	-0.019	11.140	0.010	0.010	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.738	-0.891	14.704	-0.122	-0.122	0.000	0.000	0.000	0.000
37	A	34	PRO	0	-0.019	-0.019	17.694	0.009	0.009	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.982	-0.976	21.063	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	36	CYS	0	0.011	0.062	18.972	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	37	SER	0	0.037	0.007	21.301	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	ASN	0	0.027	-0.002	18.956	0.012	0.012	0.000	0.000	0.000	0.000
42	A	39	CYS	0	-0.049	-0.022	17.068	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.805	0.873	18.907	0.074	0.074	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.938	0.972	22.379	0.086	0.086	0.000	0.000	0.000	0.000
45	A	42	PHE	0	0.047	0.024	15.961	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.760	-0.865	19.169	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.881	0.935	20.936	0.048	0.048	0.000	0.000	0.000	0.000
48	A	45	LEU	0	-0.027	-0.014	22.106	0.003	0.003	0.000	0.000	0.000	0.000
49	A	46	PHE	0	0.021	0.000	17.287	0.003	0.003	0.000	0.000	0.000	0.000
50	A	47	ALA	0	-0.017	-0.009	21.619	0.007	0.007	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.910	-0.942	24.658	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.009	-0.002	21.711	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	PRO	0	0.021	0.000	24.831	0.004	0.004	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.102	0.041	24.274	0.005	0.005	0.000	0.000	0.000	0.000
55	A	52	PHE	0	-0.024	-0.018	19.130	0.006	0.006	0.000	0.000	0.000	0.000
56	A	53	VAL	0	0.019	0.014	22.265	0.010	0.010	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.850	-0.926	24.586	0.019	0.019	0.000	0.000	0.000	0.000
58	A	55	MET	0	-0.100	-0.054	19.431	0.008	0.008	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.039	-0.020	19.678	0.016	0.016	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.949	-0.972	21.946	0.042	0.042	0.000	0.000	0.000	0.000
61	A	58	ASN	0	-0.048	-0.019	24.863	0.008	0.008	0.000	0.000	0.000	0.000
62	A	59	GLY	0	-0.036	-0.005	21.545	0.010	0.010	0.000	0.000	0.000	0.000
63	A	60	THR	0	-0.080	-0.041	19.652	0.028	0.028	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.001	-0.011	15.184	0.018	0.018	0.000	0.000	0.000	0.000
65	A	62	ARG	1	0.955	0.995	15.544	-0.172	-0.172	0.000	0.000	0.000	0.000
66	A	63	VAL	0	0.034	0.017	14.669	0.009	0.009	0.000	0.000	0.000	0.000
67	A	64	LEU	0	-0.043	-0.009	11.103	0.032	0.032	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.014	0.019	12.304	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	66	ILE	0	-0.047	-0.027	10.787	0.042	0.042	0.000	0.000	0.000	0.000
70	A	67	TYR	0	0.039	0.023	12.814	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.018	-0.027	10.875	0.028	0.028	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.764	-0.836	12.957	-0.244	-0.244	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.884	-0.967	15.935	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.039	-0.004	19.366	0.023	0.023	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.960	0.963	21.546	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.923	-0.961	22.405	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.876	-0.938	23.654	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	75	TRP	0	-0.075	-0.037	18.484	0.004	0.004	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.007	-0.006	22.041	0.005	0.005	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.038	-0.009	24.438	0.005	0.005	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.955	0.963	23.485	0.039	0.039	0.000	0.000	0.000	0.000
82	A	79	ALA	0	-0.015	0.007	22.011	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	VAL	0	0.004	0.000	23.030	0.004	0.004	0.000	0.000	0.000	0.000
84	A	81	TYR	0	-0.066	-0.034	25.423	0.002	0.002	0.000	0.000	0.000	0.000
85	A	82	MET	0	-0.075	-0.007	18.313	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	83	PRO	0	-0.007	-0.003	20.445	0.007	0.007	0.000	0.000	0.000	0.000
87	A	84	GLN	0	0.048	0.011	22.582	0.011	0.011	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.028	0.025	23.312	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	86	TRP	0	-0.042	-0.022	17.332	0.010	0.010	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.041	-0.020	16.949	0.006	0.006	0.000	0.000	0.000	0.000
91	A	88	VAL	0	0.038	0.021	16.960	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	89	GLY	0	-0.011	-0.028	16.248	0.017	0.017	0.000	0.000	0.000	0.000
93	A	90	TRP	0	-0.011	0.001	15.931	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	91	ASN	0	-0.024	-0.034	11.790	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	92	LYS	1	0.938	0.971	14.200	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	93	ALA	0	-0.070	-0.041	14.159	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.094	0.060	14.148	0.000	0.000	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.887	-0.947	10.873	0.089	0.089	0.000	0.000	0.000	0.000
99	A	96	ILE	0	-0.021	-0.019	6.871	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.843	0.901	7.962	0.079	0.079	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.013	-0.003	10.567	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.913	0.949	8.947	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	100	GLN	0	-0.010	0.004	6.568	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.068	-0.022	4.505	-0.471	-0.236	-0.001	-0.087	-0.146	0.000
105	A	102	TYR	0	-0.045	-0.081	2.158	-18.061	-12.764	4.344	-4.321	-5.321	-0.047
106	A	103	ASP	-1	-0.906	-0.942	3.475	0.226	0.313	0.012	0.051	-0.151	0.000
107	A	104	ILE	0	-0.047	-0.023	6.063	0.067	0.067	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.921	0.935	8.721	0.240	0.240	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.008	0.012	11.516	0.022	0.022	0.000	0.000	0.000	0.000
110	A	107	THR	0	-0.018	0.018	12.385	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.012	-0.032	13.846	0.022	0.022	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.003	-0.009	7.700	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	110	ILE	0	0.006	-0.001	9.892	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	111	TYR	0	-0.036	-0.009	3.031	-0.498	0.372	0.099	-0.328	-0.640	-0.002
115	A	112	LEU	0	0.029	0.025	7.775	0.165	0.165	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.027	-0.021	5.780	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	114	ASP	-1	-0.777	-0.886	8.781	0.323	0.323	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.078	0.041	11.437	0.100	0.100	0.000	0.000	0.000	0.000
119	A	116	ARG	1	0.842	0.906	11.422	-0.274	-0.274	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.847	0.920	8.014	-0.497	-0.497	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.889	0.954	6.452	0.638	0.638	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.013	-0.001	2.228	-0.330	-0.148	1.233	-0.466	-0.949	-0.004
123	A	120	ILE	0	-0.038	-0.020	5.432	-0.192	-0.192	0.000	0.000	0.000	0.000
124	A	121	LEU	0	0.014	0.016	8.568	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	122	LYS	1	0.890	0.943	3.848	-0.815	-0.434	0.000	-0.144	-0.238	0.001
126	A	123	ASP	-1	-0.875	-0.918	6.904	-0.142	-0.142	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.006	-0.006	8.561	0.059	0.059	0.000	0.000	0.000	0.000
128	A	125	SER	0	0.038	-0.001	11.674	0.017	0.017	0.000	0.000	0.000	0.000
129	A	126	MET	0	-0.027	0.003	15.233	0.001	0.001	0.000	0.000	0.000	0.000
130	A	127	GLU	-1	-0.872	-0.940	17.983	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	128	GLN	0	0.030	0.018	14.003	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.012	-0.003	13.528	0.003	0.003	0.000	0.000	0.000	0.000
133	A	130	ILE	0	-0.005	0.011	16.659	0.017	0.017	0.000	0.000	0.000	0.000
134	A	131	ASP	-1	-0.944	-0.963	19.652	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	132	TYR	0	-0.019	-0.022	15.154	0.017	0.017	0.000	0.000	0.000	0.000
136	A	133	LEU	0	-0.064	-0.051	15.727	0.016	0.016	0.000	0.000	0.000	0.000
137	A	134	ALA	0	-0.034	-0.003	19.117	0.015	0.015	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.082	-0.022	21.020	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)