FMO DATABASE

FMODB ID: K3N73

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1353243.530902
FMO2-HF: Nuclear repulsion	1296291.976541
FMO2-HF: Total energy	-56951.554361
FMO2-MP2: Total energy	-57114.549423

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.
-32.919	-24.623	17.023	-11.135	-14.183	-0.013

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 : 0.020 / 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	0.100	0.043	3.785	-2.117	0.000	-0.014	-1.030	-1.073	0.005
4	A	1	GLY	0	-0.008	0.007	6.439	0.130	0.130	0.000	0.000	0.000	0.000
5	A	2	MET	0	-0.029	-0.022	2.600	0.206	0.692	0.273	-0.173	-0.585	-0.001
6	A	3	LYS	1	0.933	0.959	4.466	-2.211	-2.046	-0.001	-0.022	-0.142	0.000
7	A	4	ALA	0	0.034	0.026	2.323	0.871	2.588	1.296	-1.569	-1.445	-0.002
8	A	5	ALA	0	0.004	0.004	1.911	-4.896	-8.291	9.956	-3.104	-3.457	0.031
9	A	6	ASP	-1	-0.789	-0.859	3.652	-2.102	-1.802	0.054	-0.081	-0.273	0.003
10	A	7	PHE	0	0.033	0.020	6.779	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.030	-0.023	9.702	0.014	0.014	0.000	0.000	0.000	0.000
12	A	9	TYR	0	0.014	0.004	13.113	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	10	VAL	0	-0.008	0.004	15.372	0.035	0.035	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.028	-0.010	18.868	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	12	VAL	0	0.026	0.009	21.071	0.007	0.007	0.000	0.000	0.000	0.000
16	A	13	HIS	0	-0.020	0.001	24.322	0.006	0.006	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.011	0.001	24.310	0.007	0.007	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.860	-0.900	21.681	0.024	0.024	0.000	0.000	0.000	0.000
19	A	16	ASN	0	-0.064	-0.043	18.117	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	17	SER	0	0.002	-0.005	17.056	0.031	0.031	0.000	0.000	0.000	0.000
21	A	18	ARG	1	0.870	0.921	11.521	-0.588	-0.588	0.000	0.000	0.000	0.000
22	A	19	MET	0	0.051	0.048	7.002	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	20	SER	0	-0.072	-0.076	10.421	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.911	0.953	11.804	-0.298	-0.298	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.009	0.024	14.133	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.964	0.984	14.567	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	24	ALA	0	0.035	-0.004	15.504	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	25	GLN	0	-0.027	0.000	15.374	0.034	0.034	0.000	0.000	0.000	0.000
29	A	26	TYR	0	0.043	0.027	13.482	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.036	-0.020	10.555	0.062	0.062	0.000	0.000	0.000	0.000
31	A	28	MET	0	0.028	0.028	10.721	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.046	-0.020	5.823	0.063	0.063	0.000	0.000	0.000	0.000
33	A	30	PHE	0	0.017	-0.001	9.792	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	31	PHE	0	-0.010	-0.002	5.631	0.029	0.029	0.000	0.000	0.000	0.000
35	A	32	TYR	0	0.020	-0.016	11.131	0.036	0.036	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.774	-0.914	14.693	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	34	PRO	0	0.004	-0.001	17.687	0.005	0.005	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.958	-0.966	21.060	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	36	CYS	0	0.046	0.038	18.021	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	37	SER	0	0.037	0.020	21.277	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	38	ASN	0	0.031	0.000	18.930	0.007	0.007	0.000	0.000	0.000	0.000
42	A	39	CYS	0	-0.060	-0.027	17.064	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.798	0.867	18.878	0.136	0.136	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.901	0.953	22.302	0.129	0.129	0.000	0.000	0.000	0.000
45	A	42	PHE	0	0.053	0.024	15.603	0.001	0.001	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.753	-0.863	19.032	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.809	0.889	20.911	0.091	0.091	0.000	0.000	0.000	0.000
48	A	45	LEU	0	-0.019	-0.016	22.138	0.005	0.005	0.000	0.000	0.000	0.000
49	A	46	PHE	0	0.024	-0.001	17.283	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	ALA	0	-0.017	-0.009	21.587	0.005	0.005	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.842	-0.899	24.634	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.004	0.009	21.772	0.003	0.003	0.000	0.000	0.000	0.000
53	A	50	PRO	0	0.011	-0.002	24.802	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.107	0.052	24.292	0.002	0.002	0.000	0.000	0.000	0.000
55	A	52	PHE	0	-0.023	-0.022	19.006	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	53	VAL	0	0.018	0.008	22.250	0.001	0.001	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.861	-0.925	24.570	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	55	MET	0	-0.052	-0.027	19.239	0.006	0.006	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.046	-0.024	19.544	0.005	0.005	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.963	-0.973	21.869	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	58	ASN	0	-0.084	-0.052	24.830	0.014	0.014	0.000	0.000	0.000	0.000
62	A	59	GLY	0	-0.034	-0.002	21.385	0.011	0.011	0.000	0.000	0.000	0.000
63	A	60	THR	0	-0.081	-0.043	19.795	0.012	0.012	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.005	-0.007	15.039	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	62	ARG	1	0.974	0.999	15.436	0.007	0.007	0.000	0.000	0.000	0.000
66	A	63	VAL	0	0.016	0.013	14.704	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	64	LEU	0	-0.040	-0.010	11.149	0.047	0.047	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.021	0.022	12.315	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	66	ILE	0	-0.043	-0.027	10.885	0.048	0.048	0.000	0.000	0.000	0.000
70	A	67	TYR	0	0.024	0.017	12.823	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.027	-0.031	10.908	0.018	0.018	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.759	-0.837	12.941	-0.243	-0.243	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.891	-0.961	15.935	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.032	-0.004	19.363	0.023	0.023	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.964	0.965	21.525	0.030	0.030	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.916	-0.958	22.381	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.746	-0.863	23.941	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	75	TRP	0	-0.054	-0.028	18.418	0.005	0.005	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.005	-0.006	22.056	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.044	-0.018	24.460	0.005	0.005	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.846	0.900	23.411	0.079	0.079	0.000	0.000	0.000	0.000
82	A	79	ALA	0	-0.033	-0.001	22.052	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	80	VAL	0	-0.003	-0.008	23.044	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	81	TYR	0	-0.056	-0.025	25.436	0.005	0.005	0.000	0.000	0.000	0.000
85	A	82	MET	0	-0.076	-0.008	18.379	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	83	PRO	0	-0.007	-0.006	20.515	0.010	0.010	0.000	0.000	0.000	0.000
87	A	84	GLN	0	0.055	0.016	22.585	0.002	0.002	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.024	0.025	23.320	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	86	TRP	0	-0.055	-0.031	17.398	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.039	-0.014	16.979	0.015	0.015	0.000	0.000	0.000	0.000
91	A	88	VAL	0	0.037	0.021	16.978	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	89	GLY	0	-0.007	-0.025	16.290	0.026	0.026	0.000	0.000	0.000	0.000
93	A	90	TRP	0	-0.009	0.004	15.959	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	91	ASN	0	-0.021	-0.030	11.718	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	92	LYS	1	0.952	0.975	14.279	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	93	ALA	0	-0.074	-0.042	14.026	0.004	0.004	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.094	0.059	14.132	0.016	0.016	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.903	-0.954	10.815	0.003	0.003	0.000	0.000	0.000	0.000
99	A	96	ILE	0	-0.013	-0.014	6.746	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.853	0.905	7.977	0.125	0.125	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.013	-0.006	10.589	0.019	0.019	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.911	0.950	8.915	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	100	GLN	0	-0.011	0.003	6.779	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.069	-0.019	4.472	-0.295	-0.059	-0.001	-0.088	-0.146	0.000
105	A	102	TYR	0	-0.046	-0.065	2.161	-18.322	-13.298	4.304	-4.166	-5.161	-0.046
106	A	103	ASP	-1	-0.890	-0.939	3.504	0.385	0.471	0.012	0.040	-0.139	0.000
107	A	104	ILE	0	-0.037	-0.023	6.140	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.875	0.905	8.766	0.173	0.173	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.010	0.013	11.532	0.017	0.017	0.000	0.000	0.000	0.000
110	A	107	THR	0	-0.022	0.037	12.348	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.016	-0.024	13.804	0.031	0.031	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.016	-0.010	7.705	0.011	0.011	0.000	0.000	0.000	0.000
113	A	110	ILE	0	-0.008	-0.006	9.861	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	111	TYR	0	-0.020	-0.004	3.384	-0.507	0.111	0.033	-0.225	-0.426	-0.001
115	A	112	LEU	0	0.034	0.031	7.737	0.167	0.167	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.023	-0.021	5.491	-0.112	-0.112	0.000	0.000	0.000	0.000
117	A	114	ASP	-1	-0.770	-0.895	8.750	0.092	0.092	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.089	0.046	11.413	0.062	0.062	0.000	0.000	0.000	0.000
119	A	116	ARG	1	0.846	0.913	11.703	-0.159	-0.159	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.829	0.926	7.993	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.886	0.953	6.475	0.523	0.523	0.000	0.000	0.000	0.000
122	A	119	VAL	0	0.004	0.003	2.276	-0.360	-0.174	1.098	-0.400	-0.884	-0.004
123	A	120	ILE	0	-0.049	-0.021	5.561	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	121	LEU	0	0.026	0.022	8.673	0.032	0.032	0.000	0.000	0.000	0.000
125	A	122	LYS	1	0.863	0.923	3.426	-2.246	-1.490	0.013	-0.317	-0.452	0.002
126	A	123	ASP	-1	-0.862	-0.900	6.830	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.023	0.007	8.492	0.093	0.093	0.000	0.000	0.000	0.000
128	A	125	SER	0	-0.010	-0.019	11.609	0.039	0.039	0.000	0.000	0.000	0.000
129	A	126	MET	0	0.000	0.009	15.171	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	127	GLU	-1	-0.860	-0.940	17.935	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	128	GLN	0	0.025	0.016	14.011	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.019	-0.005	13.007	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.008	0.015	16.610	0.016	0.016	0.000	0.000	0.000	0.000
134	A	131	ASP	-1	-0.944	-0.961	19.751	-0.146	-0.146	0.000	0.000	0.000	0.000
135	A	132	TYR	0	-0.017	-0.010	14.970	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	LEU	0	-0.058	-0.042	15.827	0.012	0.012	0.000	0.000	0.000	0.000
137	A	134	ALA	0	-0.011	0.011	19.153	0.018	0.018	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.120	-0.061	21.273	0.019	0.019	0.000	0.000	0.000	0.000

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