FMO DATABASE

FMODB ID: VQV61

Calculation Name: 3L20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L20

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-22

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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1388163.913676
FMO2-HF: Nuclear repulsion	1325889.488542
FMO2-HF: Total energy	-62274.425134
FMO2-MP2: Total energy	-62453.535165

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:GLY)

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

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.
-0.959	0.548	-0.023	-0.828	-0.657	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.018

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	HIS	0	0.015	-0.003	3.818	-1.368	0.139	-0.023	-0.828	-0.657	0.001
4	A	1	MET	0	-0.013	0.014	7.238	0.110	0.110	0.000	0.000	0.000	0.000
5	A	2	PHE	0	-0.024	-0.004	10.315	0.037	0.037	0.000	0.000	0.000	0.000
6	A	3	TYR	0	0.034	0.007	13.401	0.031	0.031	0.000	0.000	0.000	0.000
7	A	4	MET	0	-0.010	0.001	17.049	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	5	THR	0	-0.018	-0.020	19.784	0.012	0.012	0.000	0.000	0.000	0.000
9	A	6	ALA	0	0.023	0.016	22.952	0.002	0.002	0.000	0.000	0.000	0.000
10	A	7	LEU	0	-0.037	-0.010	25.834	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	8	PHE	0	0.020	0.001	25.622	0.005	0.005	0.000	0.000	0.000	0.000
12	A	9	PRO	0	0.015	0.028	31.225	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	10	TYR	0	-0.033	-0.036	32.434	0.003	0.003	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.013	-0.012	35.638	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.013	0.012	39.034	0.002	0.002	0.000	0.000	0.000	0.000
16	A	13	PHE	0	0.038	0.009	39.435	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.917	-0.974	43.476	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	ASN	0	0.005	0.002	44.677	0.002	0.002	0.000	0.000	0.000	0.000
19	A	16	SER	0	0.019	-0.015	39.390	0.000	0.000	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.878	0.957	41.056	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.959	-0.983	42.193	0.019	0.019	0.000	0.000	0.000	0.000
22	A	19	ALA	0	-0.003	0.000	42.219	0.001	0.001	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.021	-0.024	36.424	0.000	0.000	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.015	0.026	40.362	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	TYR	0	-0.006	-0.022	42.757	0.000	0.000	0.000	0.000	0.000	0.000
26	A	23	TYR	0	-0.067	-0.073	39.660	0.000	0.000	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.931	-0.969	38.602	0.044	0.044	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-1.017	-1.011	40.520	0.028	0.028	0.000	0.000	0.000	0.000
29	A	26	VAL	0	-0.090	-0.031	43.953	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	27	PHE	0	-0.007	-0.021	40.465	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.027	0.031	40.130	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.057	-0.026	36.664	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	THR	0	-0.029	-0.018	33.157	0.004	0.004	0.000	0.000	0.000	0.000
34	A	31	ASP	-1	-0.920	-0.980	27.931	0.077	0.077	0.000	0.000	0.000	0.000
35	A	32	VAL	0	-0.015	0.010	31.110	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.872	0.950	25.683	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.898	0.936	32.086	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	35	LEU	0	-0.057	-0.019	31.626	0.004	0.004	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.903	-0.961	34.295	0.033	0.033	0.000	0.000	0.000	0.000
40	A	37	VAL	0	-0.042	-0.016	36.914	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.042	0.023	38.280	0.002	0.002	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.854	-0.950	39.013	0.026	0.026	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.984	-1.002	40.372	0.021	0.021	0.000	0.000	0.000	0.000
44	A	41	GLN	0	-0.066	-0.034	35.428	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	ALA	0	0.034	0.022	40.993	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	43	SER	0	-0.008	-0.005	44.304	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	44	HIS	0	-0.068	-0.030	40.419	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	45	PHE	0	-0.018	-0.016	38.972	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	GLY	0	-0.057	-0.007	45.047	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	47	MET	0	-0.002	0.020	44.960	0.000	0.000	0.000	0.000	0.000	0.000
51	A	48	THR	0	-0.063	-0.078	48.299	0.000	0.000	0.000	0.000	0.000	0.000
52	A	49	LYS	1	0.917	0.935	46.209	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.917	-0.951	46.250	0.021	0.021	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.821	-0.877	47.428	0.014	0.014	0.000	0.000	0.000	0.000
55	A	52	ALA	0	0.011	-0.004	42.926	0.000	0.000	0.000	0.000	0.000	0.000
56	A	53	GLN	0	0.014	0.017	41.435	0.001	0.001	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.931	-0.968	42.818	0.026	0.026	0.000	0.000	0.000	0.000
58	A	55	ALA	0	-0.009	0.015	42.588	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	56	THR	0	-0.036	-0.032	37.060	0.004	0.004	0.000	0.000	0.000	0.000
60	A	57	MET	0	-0.064	-0.029	35.086	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	58	HIS	0	-0.018	-0.015	29.755	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	59	ALA	0	0.027	0.011	33.574	0.005	0.005	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.942	-0.973	27.994	0.041	0.041	0.000	0.000	0.000	0.000
64	A	61	PHE	0	0.026	0.007	32.423	0.003	0.003	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.900	-0.944	28.870	0.052	0.052	0.000	0.000	0.000	0.000
66	A	63	VAL	0	0.032	0.015	32.935	0.002	0.002	0.000	0.000	0.000	0.000
67	A	64	LEU	0	-0.028	-0.020	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	65	GLY	0	0.022	0.026	30.872	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.032	-0.008	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	67	LYS	1	0.935	0.971	25.405	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	68	VAL	0	-0.002	0.002	30.852	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	69	LEU	0	-0.035	-0.018	29.120	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	CYS	0	-0.040	-0.017	33.409	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	71	SER	0	-0.009	0.009	35.629	0.002	0.002	0.000	0.000	0.000	0.000
75	A	72	ASP	-1	-0.697	-0.841	38.154	0.015	0.015	0.000	0.000	0.000	0.000
76	A	73	SER	0	-0.002	0.010	41.258	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	74	PHE	0	-0.003	-0.022	40.022	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	75	GLY	0	-0.014	-0.011	45.440	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.864	0.922	39.914	0.002	0.002	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.004	0.018	43.330	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.930	-0.952	45.243	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	79	LYS	1	0.959	0.966	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	80	ILE	0	0.020	0.021	43.725	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	81	ASN	0	-0.035	-0.014	46.609	0.000	0.000	0.000	0.000	0.000	0.000
85	A	82	ASN	0	0.017	0.010	46.418	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	83	GLY	0	-0.008	-0.004	46.648	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	84	ILE	0	-0.044	-0.023	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	85	SER	0	-0.008	0.011	42.785	0.002	0.002	0.000	0.000	0.000	0.000
89	A	86	LEU	0	-0.029	-0.009	37.570	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.014	-0.003	37.700	0.002	0.002	0.000	0.000	0.000	0.000
91	A	88	ILE	0	-0.015	-0.004	35.414	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.860	-0.927	34.693	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	90	TYR	0	0.028	0.029	34.498	0.002	0.002	0.000	0.000	0.000	0.000
94	A	91	ASP	-1	-0.861	-0.932	33.954	0.001	0.001	0.000	0.000	0.000	0.000
95	A	92	VAL	0	-0.004	-0.009	35.867	0.004	0.004	0.000	0.000	0.000	0.000
96	A	93	ASN	0	-0.072	-0.039	37.187	0.003	0.003	0.000	0.000	0.000	0.000
97	A	94	ASN	0	-0.039	-0.003	31.250	0.005	0.005	0.000	0.000	0.000	0.000
98	A	95	LYS	1	1.003	0.984	35.062	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	96	GLU	-1	-0.937	-0.970	32.513	0.047	0.047	0.000	0.000	0.000	0.000
100	A	97	ASP	-1	-0.910	-0.952	32.349	0.033	0.033	0.000	0.000	0.000	0.000
101	A	98	ALA	0	-0.001	-0.010	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.913	-0.950	38.765	0.029	0.029	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.896	0.950	34.867	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	101	VAL	0	0.001	-0.001	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.861	-0.933	40.062	0.014	0.014	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.043	-0.017	41.613	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	104	PHE	0	-0.006	-0.005	40.558	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	105	TYR	0	0.050	0.010	42.671	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	106	GLU	-1	-0.931	-0.975	45.526	0.017	0.017	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.081	-0.042	43.470	0.001	0.001	0.000	0.000	0.000	0.000
111	A	108	ILE	0	-0.035	0.006	44.114	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.874	0.940	47.622	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.914	-0.954	50.683	0.014	0.014	0.000	0.000	0.000	0.000
114	A	111	HIS	0	0.015	0.026	50.104	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	112	SER	0	-0.027	-0.024	52.073	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	113	SER	0	-0.075	-0.053	49.659	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	114	ILE	0	-0.024	0.000	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.946	-0.966	50.756	0.004	0.004	0.000	0.000	0.000	0.000
119	A	116	ILE	0	-0.022	-0.013	50.363	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.853	-0.927	50.788	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	118	LEU	0	-0.057	-0.030	48.731	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	PRO	0	-0.025	-0.025	50.096	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	PHE	0	0.018	0.005	42.838	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	121	ALA	0	-0.027	-0.014	48.392	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.899	-0.949	47.322	0.005	0.005	0.000	0.000	0.000	0.000
126	A	123	GLN	0	-0.016	-0.013	47.409	0.000	0.000	0.000	0.000	0.000	0.000
127	A	124	PHE	0	-0.054	-0.036	49.226	0.000	0.000	0.000	0.000	0.000	0.000
128	A	125	TRP	0	-0.061	-0.043	48.016	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	GLY	0	0.022	0.022	45.521	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.020	0.022	43.286	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	128	LYS	1	0.861	0.940	43.216	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	129	MET	0	0.001	0.007	43.455	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.015	0.017	45.168	0.001	0.001	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.037	-0.009	45.470	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	132	PHE	0	0.012	0.015	43.523	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	THR	0	0.013	0.012	46.919	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	134	ASP	-1	-0.752	-0.824	44.228	0.012	0.012	0.000	0.000	0.000	0.000
138	A	135	LYS	1	0.977	0.981	47.686	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	136	TYR	0	-0.085	-0.044	45.290	0.000	0.000	0.000	0.000	0.000	0.000
140	A	137	GLY	0	-0.012	0.006	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	138	VAL	0	-0.008	0.005	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	139	ARG	1	0.837	0.909	44.964	0.004	0.004	0.000	0.000	0.000	0.000
143	A	140	TRP	0	-0.019	-0.028	38.021	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	141	MET	0	-0.035	-0.030	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	142	LEU	0	-0.015	0.004	40.581	0.000	0.000	0.000	0.000	0.000	0.000
146	A	143	HIS	0	-0.064	-0.063	38.883	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.024	0.008	39.072	0.001	0.001	0.000	0.000	0.000	0.000
148	A	145	GLN	0	0.008	-0.006	36.284	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	146	ASP	-1	-0.823	-0.938	38.899	0.001	0.001	0.000	0.000	0.000	0.000
150	A	147	TYR	0	-0.033	-0.019	34.320	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	148	THR	0	-0.045	-0.001	38.055	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	149	ALA	0	-0.032	-0.019	40.833	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	150	ILE	0	0.036	0.014	42.317	0.001	0.001	0.000	0.000	0.000	0.000
154	A	151	GLN	0	-0.080	-0.030	45.700	0.000	0.000	0.000	0.000	0.000	0.000

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