FMO DATABASE

FMODB ID: QYG3Y

Calculation Name: 3UI3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UI3

Chain ID: A

ChEMBL ID:

UniProt ID: P19909

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1317684.811048
FMO2-HF: Nuclear repulsion	1257719.869868
FMO2-HF: Total energy	-59964.94118
FMO2-MP2: Total energy	-60143.83946

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:3:TYR)

Summations of interaction energy for fragment #1(A:3:TYR)

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.
-39.163	-16.596	20.05	-13.124	-29.493	-0.049

Interaction energy analysis for fragmet #1(A:3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.012

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	5	LEU	0	-0.004	0.005	3.876	-1.444	0.061	-0.009	-0.708	-0.787	0.003
4	A	6	ILE	0	-0.002	-0.008	6.264	0.207	0.207	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.023	-0.031	9.774	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.019	-0.023	12.469	0.090	0.090	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.042	0.026	16.106	0.003	0.003	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.797	0.878	18.919	0.062	0.062	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.030	-0.014	19.380	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.033	0.002	20.422	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.887	0.930	13.927	0.409	0.409	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.014	0.011	14.540	0.028	0.028	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.812	-0.897	9.342	0.167	0.167	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.049	-0.012	7.334	0.085	0.085	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.030	0.029	3.483	-0.165	0.202	0.003	-0.116	-0.255	0.000
16	A	18	THR	0	-0.021	-0.027	2.809	0.976	2.075	0.046	-0.290	-0.855	0.000
17	A	19	GLU	-1	-0.901	-0.945	2.411	-12.953	-9.588	3.090	-2.685	-3.770	-0.039
18	A	20	ALA	0	-0.036	-0.008	2.533	-0.424	1.354	0.599	-0.785	-1.592	0.005
19	A	21	VAL	0	-0.010	-0.016	2.466	-6.144	-4.717	1.468	-0.992	-1.903	-0.013
20	A	22	ASP	-1	-0.813	-0.891	2.343	-2.882	-1.357	1.904	-1.478	-1.951	0.008
21	A	23	ALA	0	0.052	0.035	2.356	-1.148	0.846	2.664	-0.703	-3.954	0.007
22	A	24	ALA	0	-0.006	-0.004	3.164	-0.336	-1.448	0.145	1.589	-0.623	0.001
23	A	25	THR	0	-0.075	-0.070	6.494	-0.498	-0.498	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.024	-0.018	2.967	-2.399	-0.908	0.632	-0.594	-1.529	0.005
25	A	27	GLU	-1	-0.823	-0.890	5.003	-0.812	-0.721	-0.001	-0.007	-0.083	0.000
26	A	28	LYS	1	0.971	0.988	7.001	0.054	0.054	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.023	-0.007	6.676	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.005	-0.011	2.390	-0.859	-0.046	1.141	-0.470	-1.484	0.000
29	A	31	LYS	1	0.813	0.903	8.189	0.017	0.017	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.049	-0.029	11.351	0.039	0.039	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.001	-0.013	9.834	0.059	0.059	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.015	-0.014	11.563	0.039	0.039	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.027	-0.012	13.317	0.068	0.068	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.861	-0.905	15.990	-0.294	-0.294	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.076	-0.051	14.872	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.010	0.016	17.856	0.031	0.031	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.055	-0.024	16.719	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.828	-0.924	15.828	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.019	-0.007	16.550	0.015	0.015	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.876	-0.926	16.584	0.062	0.062	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.015	-0.021	8.555	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.072	-0.044	11.153	0.086	0.086	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.008	-0.050	2.714	-2.815	-0.671	0.676	-0.858	-1.962	-0.011
44	A	46	ASP	-1	-0.761	-0.850	6.983	1.208	1.208	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.813	-0.879	3.781	2.924	3.350	0.003	-0.146	-0.283	-0.001
46	A	48	ALA	0	-0.054	-0.025	5.918	0.643	0.643	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.066	-0.063	7.200	0.097	0.097	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.809	0.915	2.212	-7.826	-5.548	4.222	-1.926	-4.574	0.009
49	A	51	THR	0	0.015	-0.001	2.404	-3.601	-1.800	2.669	-2.353	-2.118	-0.026
50	A	52	PHE	0	-0.001	0.001	2.402	-1.608	-0.033	0.798	-0.602	-1.770	0.003
51	A	53	THR	0	-0.053	-0.019	6.035	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.049	0.030	9.558	0.034	0.034	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.083	-0.048	12.316	0.019	0.019	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.726	-0.840	16.001	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.025	0.007	18.741	0.021	0.021	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.075	-0.077	21.936	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.007	0.021	23.833	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.030	-0.031	21.253	0.014	0.014	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.017	0.023	27.785	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.043	-0.026	29.682	0.009	0.009	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.016	0.011	32.120	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.036	0.008	34.183	0.007	0.007	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.797	-0.872	36.868	0.063	0.063	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.015	-0.002	39.724	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.854	0.921	40.857	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.049	0.040	44.957	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.818	-0.918	46.709	0.059	0.059	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.059	-0.029	44.713	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.073	0.038	45.465	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.777	0.867	47.781	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.811	0.909	50.467	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.834	-0.908	46.122	0.057	0.057	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.072	-0.050	46.872	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.008	0.023	49.418	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.842	-0.918	52.345	0.040	0.040	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.006	0.001	54.857	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	TYR	0	0.059	0.012	49.020	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.050	-0.026	49.130	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.893	0.931	48.373	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.024	0.032	45.684	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.019	-0.016	43.035	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.804	-0.888	43.926	0.032	0.032	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.781	-0.856	44.460	0.036	0.036	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.051	-0.028	39.108	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.832	0.923	39.790	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.027	0.017	40.453	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.841	-0.901	38.218	0.044	0.044	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.051	-0.012	34.412	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.852	-0.938	35.977	0.027	0.027	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.056	-0.023	37.594	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.085	-0.034	32.188	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.013	0.004	32.489	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.058	-0.029	28.756	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.834	-0.923	34.510	0.020	0.020	0.000	0.000	0.000	0.000
95	A	97	TRP	0	0.001	-0.016	37.289	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.011	0.002	37.148	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.002	0.006	40.011	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.011	-0.013	41.588	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.050	-0.019	40.024	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.040	-0.041	35.248	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.030	0.022	35.177	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.013	-0.019	31.563	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.016	0.004	29.581	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.009	-0.029	29.663	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.016	0.008	28.197	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.805	0.910	25.267	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.852	-0.906	23.927	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.018	-0.020	22.831	0.014	0.014	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.041	-0.020	23.874	0.009	0.009	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.029	0.029	19.196	0.008	0.008	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.022	0.008	23.095	0.011	0.011	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.012	0.014	24.352	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.017	0.013	25.351	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	TYR	0	0.009	-0.001	19.741	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.876	0.935	26.357	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.034	0.023	29.379	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.003	-0.007	28.172	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.015	0.001	29.128	0.006	0.006	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.833	0.909	30.915	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.031	0.007	33.663	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.077	-0.048	32.311	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.015	-0.019	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.013	0.010	37.116	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.850	-0.941	40.061	0.071	0.071	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.082	0.041	42.092	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.005	0.019	36.029	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.876	0.939	36.261	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.815	0.898	39.068	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.002	-0.020	42.120	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.018	0.006	36.591	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.705	0.831	39.417	-0.065	-0.065	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.808	-0.870	34.166	0.105	0.105	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.014	0.004	32.181	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.782	0.869	28.900	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.028	0.015	26.908	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.017	-0.016	26.466	0.011	0.011	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.955	1.001	18.827	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.028	-0.020	24.911	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.802	-0.879	22.481	0.010	0.010	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.858	-0.943	26.291	0.012	0.012	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.054	-0.032	29.970	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.019	0.029	33.410	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.815	-0.891	36.558	0.030	0.030	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.014	-0.016	37.545	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.034	-0.040	42.716	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.817	-0.892	45.659	0.019	0.019	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.001	0.001	43.880	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.011	0.002	45.154	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.783	0.877	47.882	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.072	-0.024	49.664	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.045	-0.026	52.032	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:3:TYR)