FMO DATABASE

FMODB ID: G5YL1

Calculation Name: 3Q6A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6A

Chain ID: A

ChEMBL ID:

UniProt ID: Q49US3

Base Structure: X-ray

Registration Date: 2023-09-21

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1285026.792652
FMO2-HF: Nuclear repulsion	1230490.986573
FMO2-HF: Total energy	-54535.806078
FMO2-MP2: Total energy	-54695.547989

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:MET)

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

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.
-13.226	-5.436	8.84	-5.849	-10.777	-0.038

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.001

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	3	ILE	0	-0.065	-0.025	3.189	-2.300	0.741	0.156	-1.411	-1.785	0.001
4	A	4	ILE	0	0.024	0.007	4.661	0.723	0.858	-0.001	-0.014	-0.119	0.000
5	A	5	THR	0	-0.034	-0.021	7.503	0.159	0.159	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.871	0.949	10.029	0.663	0.663	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.021	0.002	13.533	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.003	0.026	16.696	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.009	-0.015	20.260	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.856	-0.923	22.901	-0.250	-0.250	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.006	0.003	26.111	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.013	0.009	26.720	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.899	0.942	24.214	0.320	0.320	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.898	-0.960	25.939	-0.292	-0.292	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.059	-0.023	28.524	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.008	-0.003	21.843	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.002	0.009	23.502	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.781	-0.874	25.044	-0.312	-0.312	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.049	-0.014	24.618	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.019	-0.023	18.533	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.008	0.006	23.931	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.776	-0.875	26.234	-0.248	-0.248	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.033	-0.022	28.875	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.951	-0.978	30.148	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.795	0.898	28.501	0.269	0.269	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.003	0.025	22.426	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.045	0.027	24.976	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.089	-0.041	27.126	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.073	-0.063	20.439	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.004	-0.017	16.789	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.006	0.000	19.496	0.032	0.032	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.021	0.008	23.836	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.029	0.018	27.352	0.020	0.020	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.001	0.010	26.512	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.028	0.020	28.303	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.945	-0.975	29.718	-0.268	-0.268	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.836	0.876	29.062	0.282	0.282	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.037	-0.025	19.984	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.858	-0.932	26.575	-0.275	-0.275	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.008	-0.016	23.836	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.031	-0.020	24.334	0.033	0.033	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.850	0.951	26.000	0.314	0.314	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.033	-0.035	25.052	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.043	-0.011	24.728	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.009	-0.031	25.340	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.051	-0.030	21.845	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.772	0.839	25.801	0.255	0.255	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.003	-0.040	22.810	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.764	-0.882	26.096	-0.234	-0.234	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.876	-0.896	25.067	-0.255	-0.255	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.122	-0.069	21.856	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.902	-0.932	27.553	-0.206	-0.206	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.024	-0.001	25.729	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.880	-0.952	26.464	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.077	-0.017	20.293	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.037	0.034	23.471	0.018	0.018	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.010	0.013	19.242	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.006	0.017	20.494	0.078	0.078	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.013	20.159	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.888	-0.919	16.239	-0.827	-0.827	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.778	0.852	18.442	0.588	0.588	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.014	0.005	20.872	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.850	-0.874	20.895	-0.455	-0.455	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.856	-0.944	24.316	-0.343	-0.343	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.022	-0.027	25.670	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.018	-0.017	21.812	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.049	-0.022	16.989	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.026	0.026	18.760	0.053	0.053	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.017	-0.011	15.775	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.039	0.020	15.766	0.104	0.104	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.007	-0.014	12.884	-0.221	-0.221	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.011	0.018	13.640	0.181	0.181	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.000	0.000	13.070	-0.163	-0.163	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.040	-0.032	10.843	0.078	0.078	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.847	0.927	6.827	2.532	2.532	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.056	0.044	8.375	0.214	0.214	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.008	0.000	9.926	-0.472	-0.472	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.055	-0.025	12.219	0.131	0.131	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.002	0.003	13.368	-0.128	-0.128	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.030	-0.025	14.473	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.011	0.001	17.748	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.891	-0.954	18.243	-0.450	-0.450	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.844	-0.913	22.078	-0.260	-0.260	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.068	-0.060	22.655	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.968	-0.991	24.674	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.015	-0.010	26.397	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.023	-0.007	26.328	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.015	-0.003	21.541	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.014	0.003	17.288	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.004	0.002	16.606	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.013	-0.012	12.411	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.029	0.023	10.803	0.082	0.082	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.028	7.634	-0.180	-0.180	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.798	-0.869	7.568	-1.672	-1.672	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.853	0.900	5.604	1.346	1.346	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.899	-0.945	3.275	-3.249	-2.735	0.020	-0.134	-0.400	0.000
97	A	97	PHE	0	-0.010	-0.005	2.724	1.609	3.300	0.210	-0.515	-1.386	-0.001
98	A	98	ASP	-1	-0.802	-0.886	2.065	-8.212	-7.047	4.482	-2.851	-2.796	-0.039
99	A	99	THR	0	-0.010	-0.026	2.768	-0.670	0.232	1.301	-0.479	-1.723	0.002
100	A	100	GLN	0	-0.099	-0.057	4.897	-0.362	-0.290	0.000	-0.019	-0.052	0.000
101	A	101	ASP	-1	-0.790	-0.873	8.129	0.183	0.183	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.055	0.017	5.983	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.850	0.902	7.459	-0.384	-0.384	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.035	-0.011	7.497	-0.450	-0.450	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.013	0.008	2.621	-0.944	-0.674	2.672	-0.426	-2.516	-0.001
106	A	106	LEU	0	-0.025	-0.031	5.724	-0.546	-0.546	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.017	0.018	7.737	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.009	-0.025	7.491	0.174	0.174	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.846	0.923	5.856	1.463	1.463	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.977	-0.983	7.799	-0.298	-0.298	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.038	0.016	11.334	0.058	0.058	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.025	-0.037	8.833	0.157	0.157	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.007	-0.008	10.431	0.090	0.090	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.050	-0.025	12.986	0.095	0.095	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.023	0.035	15.352	0.071	0.071	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.027	-0.007	13.350	0.051	0.051	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.034	-0.026	16.788	0.067	0.067	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.079	-0.036	19.045	0.053	0.053	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.002	0.001	19.582	0.032	0.032	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.748	0.855	20.846	0.328	0.328	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.027	-0.011	22.687	0.030	0.030	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.015	0.020	24.959	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.028	-0.024	24.312	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.783	-0.856	24.741	-0.265	-0.265	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.070	-0.047	27.511	0.029	0.029	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.021	0.018	29.984	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.066	-0.032	29.333	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.006	0.000	27.065	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.013	-0.002	21.861	0.022	0.022	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.862	0.907	21.031	0.283	0.283	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.131	0.096	22.293	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.041	-0.001	18.384	0.023	0.023	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.057	0.024	18.728	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.040	0.013	12.327	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.017	-0.020	14.374	-0.001	-0.001	0.000	0.000	0.000	0.000

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