FMO DATABASE

FMODB ID: ZV82N

Calculation Name: 3EW1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EW1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KKW2

Base Structure: X-ray

Registration Date: 2023-09-23

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1055511.852901
FMO2-HF: Nuclear repulsion	1004876.232089
FMO2-HF: Total energy	-50635.620812
FMO2-MP2: Total energy	-50783.163911

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.
-16.635	-4.772	12.829	-5.798	-18.892	-0.001

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

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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	ALA	0	0.013	0.005	2.857	-3.583	0.181	1.193	-1.807	-3.150	0.008
4	A	4	SER	0	-0.039	-0.037	3.840	-1.057	-1.012	0.012	0.415	-0.471	0.001
5	A	5	ASN	0	-0.051	-0.046	4.848	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.051	0.040	2.365	-2.221	-0.542	1.092	-0.697	-2.074	0.003
7	A	7	LYS	1	0.763	0.879	3.578	0.395	0.587	0.016	-0.012	-0.195	0.000
8	A	8	ASP	-1	-0.819	-0.886	6.456	0.139	0.139	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.051	0.007	6.220	0.093	0.093	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.072	-0.063	7.675	0.187	0.187	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.024	-0.021	3.308	-0.792	-0.254	0.045	-0.133	-0.450	0.001
12	A	12	ILE	0	-0.041	-0.020	2.905	-2.502	-0.367	4.386	-1.285	-5.236	0.004
13	A	13	ALA	0	-0.020	0.013	4.831	-0.754	-0.645	-0.001	-0.017	-0.092	0.000
14	A	14	SER	0	-0.056	-0.036	7.133	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.030	-0.007	5.327	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.011	-0.002	7.490	0.195	0.195	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.003	0.014	3.531	-0.592	-0.271	0.006	-0.076	-0.252	0.000
18	A	18	SER	0	0.015	0.004	5.221	0.365	0.365	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.018	0.000	3.239	-1.380	-0.567	0.036	-0.229	-0.619	-0.001
20	A	20	GLN	0	-0.006	-0.011	7.966	0.107	0.107	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.006	0.006	11.378	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.027	-0.009	14.009	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.032	-0.012	16.949	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.022	0.025	16.834	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.022	0.024	16.635	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.025	0.007	12.543	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.046	-0.015	9.472	0.070	0.070	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.023	-0.007	9.207	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.007	-0.001	7.391	0.100	0.100	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.018	0.003	8.375	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.056	0.027	8.660	0.025	0.025	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.742	-0.857	10.432	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.025	-0.001	12.914	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.067	-0.024	13.839	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.035	0.029	14.296	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.058	-0.047	15.363	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.009	0.013	11.494	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.013	-0.006	13.077	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.059	0.019	12.470	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.042	-0.014	13.500	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.046	0.011	13.843	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.032	-0.011	15.901	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.026	-0.002	17.391	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.829	0.890	15.805	0.266	0.266	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.034	0.038	21.194	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.012	0.012	22.619	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.003	-0.003	26.078	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.031	-0.010	24.959	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.059	0.038	27.229	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.037	-0.025	24.565	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.018	-0.012	22.803	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.061	-0.048	21.053	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.027	0.031	21.986	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.029	-0.011	18.616	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.013	0.015	18.866	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.003	-0.002	18.255	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.019	0.009	13.034	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.040	-0.029	16.417	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.039	0.002	16.151	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.781	0.891	16.118	0.038	0.038	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.019	0.018	10.656	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.040	-0.029	13.814	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.066	0.042	12.098	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.034	0.012	9.272	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.016	-0.002	10.921	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.013	-0.012	10.331	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.004	0.011	13.495	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.013	-0.001	12.879	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.043	-0.024	16.776	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.017	0.014	17.947	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.024	20.595	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.016	-0.027	19.616	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.001	-0.025	25.257	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.059	0.032	23.135	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.108	-0.058	25.677	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.042	-0.004	26.667	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.831	-0.921	27.535	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.008	-0.015	27.798	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.049	-0.010	29.856	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.026	0.006	27.813	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.056	-0.029	24.970	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.028	0.026	20.492	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.015	0.022	20.271	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	TRP	0	-0.023	-0.028	15.943	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.040	-0.044	16.570	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.009	0.007	14.749	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.060	-0.025	11.985	0.026	0.026	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.010	0.017	6.562	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.016	-0.017	7.991	0.078	0.078	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.001	0.023	5.685	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.048	-0.046	8.028	0.086	0.086	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.030	0.018	10.022	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.077	-0.044	9.427	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.016	0.015	6.321	0.169	0.169	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.062	-0.037	2.129	-0.360	-0.782	2.384	-0.469	-1.492	-0.001
96	A	97	GLU	-1	-0.786	-0.876	5.276	-0.428	-0.383	-0.001	0.000	-0.043	0.000
97	A	98	ILE	0	0.002	-0.009	7.158	0.049	0.049	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.002	0.022	9.190	0.014	0.014	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.046	-0.051	12.751	0.022	0.022	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.025	0.005	15.325	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.033	-0.020	18.187	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.010	0.009	20.691	0.014	0.014	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.010	-0.009	23.642	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.002	0.014	25.848	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.045	-0.052	28.700	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.861	-0.941	31.140	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.036	0.022	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.041	-0.037	36.146	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.054	-0.029	39.510	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.002	0.013	39.388	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.020	0.004	35.076	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.016	-0.001	33.725	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.032	-0.034	28.124	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.844	-0.885	27.388	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.070	-0.055	25.147	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.038	0.019	22.987	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.068	-0.036	18.738	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.776	-0.849	14.999	-0.209	-0.209	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.017	-0.003	11.983	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.017	-0.015	9.661	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.043	0.013	8.418	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.027	0.010	2.655	-4.514	-1.870	3.661	-1.488	-4.818	-0.016
123	A	124	VAL	0	-0.029	-0.020	5.490	0.342	0.342	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.015	-0.011	5.606	-0.256	-0.256	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.019	-0.015	6.398	0.166	0.166	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.014	-0.014	8.295	0.113	0.113	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.857	-0.907	10.491	-0.515	-0.515	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.047	-0.033	13.544	0.080	0.080	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.962	0.970	17.005	0.083	0.083	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.003	0.013	19.185	0.012	0.012	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.047	0.021	20.384	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.010	0.007	21.816	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.937	0.972	20.521	0.160	0.160	0.000	0.000	0.000	0.000

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