FMO DATABASE

FMODB ID: R9GJ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1317661.945837
FMO2-HF: Nuclear repulsion	1257697.944002
FMO2-HF: Total energy	-59964.001836
FMO2-MP2: Total energy	-60142.980977

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.
-31.114	-12.228	26.385	-13.911	-31.36	-0.052

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 : -0.045 / q_NPA : -0.024

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	-0.016	0.000	3.801	-1.750	-0.267	-0.018	-0.647	-0.818	0.004
4	A	6	ILE	0	-0.024	-0.018	6.252	0.349	0.349	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.008	-0.002	9.720	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.015	-0.019	12.381	0.056	0.056	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.012	0.019	15.949	0.023	0.023	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.812	0.887	18.472	0.186	0.186	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.040	-0.022	18.627	0.009	0.009	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.029	0.003	19.778	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.892	0.928	13.737	0.352	0.352	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.016	0.005	13.895	0.030	0.030	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.842	-0.897	8.950	0.177	0.177	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.026	-0.016	6.878	0.079	0.079	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.035	0.027	3.534	-0.357	0.022	0.003	-0.128	-0.253	0.000
16	A	18	THR	0	-0.032	-0.034	2.714	0.307	1.625	0.111	-0.377	-1.053	0.000
17	A	19	GLU	-1	-0.914	-0.945	2.584	-10.884	-6.892	1.290	-2.398	-2.884	-0.032
18	A	20	ALA	0	-0.029	-0.001	2.885	0.030	1.230	0.136	-0.464	-0.871	0.003
19	A	21	VAL	0	-0.018	-0.012	3.010	-2.222	-0.981	0.154	-0.503	-0.891	-0.005
20	A	22	ASP	-1	-0.773	-0.880	2.606	-1.068	0.351	1.280	-0.998	-1.701	0.008
21	A	23	ALA	0	0.026	0.012	2.246	-2.387	-1.033	6.163	-2.367	-5.151	0.006
22	A	24	ALA	0	-0.016	-0.006	2.978	3.089	0.278	0.275	3.450	-0.914	0.000
23	A	25	THR	0	-0.069	-0.060	6.630	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.039	-0.035	3.225	-1.958	-0.467	0.402	-0.534	-1.360	0.004
25	A	27	GLU	-1	-0.833	-0.891	5.352	-1.253	-1.161	-0.001	-0.004	-0.088	0.000
26	A	28	LYS	1	0.986	0.991	6.913	0.048	0.048	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.008	-0.002	6.602	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.031	0.001	2.157	-0.672	-0.974	3.803	-1.169	-2.332	-0.004
29	A	31	LYS	1	0.802	0.898	7.748	0.476	0.476	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.052	-0.033	10.733	0.033	0.033	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.029	-0.012	9.663	0.059	0.059	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.021	0.009	11.385	0.054	0.054	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.037	-0.008	13.177	0.057	0.057	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.860	-0.905	15.448	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.081	-0.048	14.551	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.000	-0.002	17.840	0.023	0.023	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.050	-0.024	16.271	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.914	-0.941	15.522	-0.234	-0.234	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.025	-0.009	15.732	0.028	0.028	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.975	-0.978	16.031	-0.235	-0.235	0.000	0.000	0.000	0.000
41	A	43	TRP	0	0.005	-0.013	7.903	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.055	-0.028	10.774	0.037	0.037	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.010	-0.063	2.423	-2.694	-0.996	1.802	-1.014	-2.486	-0.015
44	A	46	ASP	-1	-0.810	-0.865	6.754	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.755	-0.871	3.479	-5.372	-4.490	0.017	-0.405	-0.493	-0.003
46	A	48	ALA	0	-0.065	-0.026	5.433	0.497	0.497	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.046	-0.054	6.955	0.312	0.312	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.792	0.913	2.070	-2.626	0.074	6.561	-3.099	-6.162	0.010
49	A	51	THR	0	0.006	-0.002	2.301	-1.464	-0.430	4.014	-2.711	-2.337	-0.030
50	A	52	PHE	0	0.007	0.011	2.721	-1.824	-0.108	0.393	-0.543	-1.566	0.002
51	A	53	THR	0	-0.046	-0.014	5.970	0.146	0.146	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.018	0.014	9.440	0.007	0.007	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.050	-0.025	12.101	0.044	0.044	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.729	-0.841	15.809	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.022	-0.010	18.362	0.010	0.010	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.071	-0.061	21.449	0.008	0.008	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.010	0.015	23.286	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.027	-0.005	20.905	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.013	0.013	27.523	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.024	-0.017	29.447	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.001	0.010	31.858	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.022	0.002	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.792	-0.884	36.467	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.004	0.009	39.353	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.872	0.939	40.412	0.034	0.034	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.032	0.010	44.698	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.860	-0.954	46.923	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.013	-0.014	44.387	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.082	0.068	45.344	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.789	0.889	47.712	0.020	0.020	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.864	0.932	50.212	0.021	0.021	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.856	-0.921	45.914	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.105	-0.068	46.539	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.020	0.017	48.930	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.870	-0.919	52.007	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.006	-0.017	54.477	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	TYR	0	0.096	0.017	48.905	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.031	-0.010	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.899	0.944	48.422	0.034	0.034	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.015	0.024	45.761	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.006	-0.022	42.999	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.802	-0.880	43.732	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.767	-0.852	44.207	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.058	-0.029	39.074	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.832	0.907	39.726	0.038	0.038	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.028	0.014	40.272	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.845	-0.888	37.952	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.039	-0.035	34.351	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.868	-0.937	35.752	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.071	-0.026	37.144	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.101	-0.041	32.203	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.015	-0.014	32.156	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.058	-0.024	28.727	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.852	-0.936	34.255	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	97	TRP	0	-0.019	-0.024	37.185	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.013	0.010	37.123	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.020	0.012	39.873	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.033	-0.010	40.865	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.008	0.015	39.508	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.063	-0.049	34.711	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.013	-0.002	34.876	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.018	0.000	31.677	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.001	0.011	29.601	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.020	-0.018	29.853	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.029	-0.010	28.223	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.972	0.986	25.357	0.104	0.104	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.918	-0.921	23.454	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.011	0.006	22.281	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.002	0.000	23.477	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.041	0.035	19.131	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.037	0.017	23.116	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.079	0.051	24.266	0.009	0.009	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.005	0.007	25.363	0.009	0.009	0.000	0.000	0.000	0.000
114	A	116	TYR	0	0.013	0.000	19.760	0.013	0.013	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.843	0.915	26.354	0.110	0.110	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.009	0.000	29.196	0.007	0.007	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.005	-0.003	28.020	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.010	0.005	29.242	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.861	0.927	31.029	0.066	0.066	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.023	0.009	33.566	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.083	-0.045	32.307	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.033	-0.033	34.426	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.010	0.010	36.896	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.846	-0.937	39.880	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.088	0.040	41.737	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.026	0.029	35.785	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.860	0.931	35.729	0.055	0.055	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.785	0.870	38.881	0.035	0.035	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.017	-0.022	41.873	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.026	0.008	36.283	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.720	0.855	39.034	0.029	0.029	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.819	-0.885	33.640	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.002	0.007	31.933	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.804	0.877	28.794	0.044	0.044	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.036	0.017	26.387	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.032	-0.020	26.402	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.972	1.016	18.587	0.183	0.183	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.047	-0.039	24.725	0.008	0.008	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.862	-0.923	22.610	-0.134	-0.134	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.909	-0.965	26.202	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.067	-0.032	29.746	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	SER	0	0.022	0.014	33.250	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.836	-0.895	36.496	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.015	-0.017	37.062	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.040	-0.045	42.257	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.842	-0.955	45.404	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.029	-0.001	43.346	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.037	-0.016	44.633	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.868	0.960	47.307	0.023	0.023	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.076	-0.025	49.477	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.012	-0.006	51.861	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)