FMO DATABASE

FMODB ID: 94272

Calculation Name: 4UT7-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UT7

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1263163.853848
FMO2-HF: Nuclear repulsion	1207809.049983
FMO2-HF: Total energy	-55354.803865
FMO2-MP2: Total energy	-55515.174401

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(H:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-9.101	-3.496	11.856	-6.495	-10.967	-0.039

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.041

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	H	4	LEU	0	0.005	-0.007	3.870	-0.656	1.528	-0.025	-1.131	-1.028	0.001
4	H	5	VAL	0	0.017	0.010	6.827	-0.152	-0.152	0.000	0.000	0.000	0.000
5	H	6	GLU	-1	-0.758	-0.866	10.340	-0.163	-0.163	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.038	-0.034	13.429	0.027	0.027	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.038	0.019	17.042	0.001	0.001	0.000	0.000	0.000	0.000
8	H	9	GLY	0	-0.009	0.008	19.696	-0.004	-0.004	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.014	-0.004	21.369	0.010	0.010	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.052	-0.016	24.905	-0.007	-0.007	0.000	0.000	0.000	0.000
11	H	12	VAL	0	0.013	0.008	27.646	0.007	0.007	0.000	0.000	0.000	0.000
12	H	13	ARG	1	0.930	0.960	30.036	-0.002	-0.002	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.026	-0.005	32.735	0.001	0.001	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.006	0.007	33.643	0.002	0.002	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.023	-0.002	31.914	0.003	0.003	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.017	-0.019	29.017	-0.002	-0.002	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.029	-0.008	23.585	0.000	0.000	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.941	0.974	21.147	-0.104	-0.104	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.020	0.016	17.900	0.005	0.005	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.035	0.000	16.031	0.010	0.010	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.071	-0.033	10.460	-0.002	-0.002	0.000	0.000	0.000	0.000
22	H	23	ALA	0	0.056	0.067	10.298	0.029	0.029	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.037	0.009	6.476	-0.131	-0.131	0.000	0.000	0.000	0.000
24	H	25	SER	0	-0.006	0.003	4.597	0.534	0.710	-0.001	-0.070	-0.105	0.000
25	H	26	GLY	0	0.079	0.026	2.239	-2.588	-0.689	4.737	-3.735	-2.901	-0.025
26	H	27	PHE	0	-0.014	-0.012	2.560	-4.162	-2.552	2.241	-0.493	-3.358	-0.015
27	H	28	SER	0	0.062	0.039	4.200	-0.049	0.031	0.001	-0.035	-0.047	0.000
28	H	29	TYR	0	-0.019	-0.022	7.636	-0.124	-0.124	0.000	0.000	0.000	0.000
29	H	30	SER	0	0.041	0.005	8.578	-0.065	-0.065	0.000	0.000	0.000	0.000
30	H	31	ASN	0	-0.067	-0.022	10.981	-0.015	-0.015	0.000	0.000	0.000	0.000
31	H	32	HIS	1	0.815	0.908	7.824	-0.315	-0.315	0.000	0.000	0.000	0.000
32	H	33	TRP	0	0.060	0.042	10.647	0.000	0.000	0.000	0.000	0.000	0.000
33	H	34	MET	0	-0.049	-0.006	7.919	0.032	0.032	0.000	0.000	0.000	0.000
34	H	35	HIS	0	-0.023	-0.035	11.803	-0.002	-0.002	0.000	0.000	0.000	0.000
35	H	36	TRP	0	0.013	0.011	12.933	-0.026	-0.026	0.000	0.000	0.000	0.000
36	H	37	VAL	0	-0.038	-0.019	14.571	0.008	0.008	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.846	0.925	16.618	0.049	0.049	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.016	0.012	18.665	-0.022	-0.022	0.000	0.000	0.000	0.000
39	H	40	ALA	0	0.042	0.034	20.806	0.003	0.003	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.024	-0.009	24.189	-0.010	-0.010	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.016	0.018	25.090	0.006	0.006	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.875	0.948	24.813	0.083	0.083	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.059	0.028	22.097	-0.012	-0.012	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.013	-0.003	15.736	0.009	0.009	0.000	0.000	0.000	0.000
45	H	46	VAL	0	-0.007	-0.004	19.565	0.008	0.008	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.004	-0.008	16.679	0.001	0.001	0.000	0.000	0.000	0.000
47	H	48	VAL	0	-0.016	-0.007	18.709	0.009	0.009	0.000	0.000	0.000	0.000
48	H	49	SER	0	0.001	-0.019	18.602	0.016	0.016	0.000	0.000	0.000	0.000
49	H	50	ARG	1	0.871	0.954	15.890	-0.002	-0.002	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.012	0.001	15.004	0.003	0.003	0.000	0.000	0.000	0.000
51	H	52	ASN	0	0.016	0.009	15.117	0.008	0.008	0.000	0.000	0.000	0.000
52	H	52	SER	0	-0.020	-0.023	14.612	0.004	0.004	0.000	0.000	0.000	0.000
53	H	53	ASP	-1	-0.797	-0.875	15.570	0.114	0.114	0.000	0.000	0.000	0.000
54	H	54	GLY	0	0.026	0.022	18.615	0.000	0.000	0.000	0.000	0.000	0.000
55	H	55	SER	0	-0.044	-0.043	19.832	-0.012	-0.012	0.000	0.000	0.000	0.000
56	H	56	THR	0	-0.054	-0.024	20.751	-0.012	-0.012	0.000	0.000	0.000	0.000
57	H	57	ARG	1	0.856	0.914	20.008	-0.064	-0.064	0.000	0.000	0.000	0.000
58	H	58	ASN	0	-0.018	-0.005	20.689	-0.007	-0.007	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.054	0.026	21.226	0.002	0.002	0.000	0.000	0.000	0.000
60	H	60	ALA	0	0.034	0.031	23.135	-0.001	-0.001	0.000	0.000	0.000	0.000
61	H	61	ASP	-1	-0.867	-0.932	24.806	-0.026	-0.026	0.000	0.000	0.000	0.000
62	H	62	PHE	0	-0.031	-0.028	22.877	0.005	0.005	0.000	0.000	0.000	0.000
63	H	63	VAL	0	-0.017	0.002	24.021	0.002	0.002	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.850	0.920	27.343	0.020	0.020	0.000	0.000	0.000	0.000
65	H	65	GLY	0	0.017	0.010	28.701	0.002	0.002	0.000	0.000	0.000	0.000
66	H	66	ARG	1	0.751	0.856	28.514	0.019	0.019	0.000	0.000	0.000	0.000
67	H	67	PHE	0	-0.027	-0.018	23.623	-0.001	-0.001	0.000	0.000	0.000	0.000
68	H	68	THR	0	0.008	0.012	23.389	0.000	0.000	0.000	0.000	0.000	0.000
69	H	69	ILE	0	-0.002	0.011	15.982	0.006	0.006	0.000	0.000	0.000	0.000
70	H	70	SER	0	-0.030	-0.029	18.494	0.006	0.006	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.786	0.877	11.590	-0.206	-0.206	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.786	-0.870	15.600	0.230	0.230	0.000	0.000	0.000	0.000
73	H	73	ASN	0	-0.018	-0.029	13.741	0.050	0.050	0.000	0.000	0.000	0.000
74	H	74	ALA	0	-0.016	0.003	13.737	0.049	0.049	0.000	0.000	0.000	0.000
75	H	75	GLU	-1	-0.867	-0.923	14.593	0.280	0.280	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.081	-0.042	7.782	-0.049	-0.049	0.000	0.000	0.000	0.000
77	H	77	THR	0	0.033	0.006	10.318	0.034	0.034	0.000	0.000	0.000	0.000
78	H	78	LEU	0	-0.049	-0.004	11.650	-0.026	-0.026	0.000	0.000	0.000	0.000
79	H	79	TYR	0	-0.044	-0.064	13.819	-0.016	-0.016	0.000	0.000	0.000	0.000
80	H	80	LEU	0	-0.019	-0.016	17.259	-0.011	-0.011	0.000	0.000	0.000	0.000
81	H	81	GLU	-1	-0.915	-0.947	19.671	0.052	0.052	0.000	0.000	0.000	0.000
82	H	82	MET	0	-0.037	-0.018	22.885	-0.009	-0.009	0.000	0.000	0.000	0.000
83	H	82	ASN	0	0.039	0.003	25.742	0.003	0.003	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.005	0.003	29.583	-0.004	-0.004	0.000	0.000	0.000	0.000
85	H	82	LEU	0	0.001	0.019	26.048	-0.005	-0.005	0.000	0.000	0.000	0.000
86	H	83	THR	0	-0.048	-0.039	29.844	0.001	0.001	0.000	0.000	0.000	0.000
87	H	84	ALA	0	0.044	0.006	29.890	-0.003	-0.003	0.000	0.000	0.000	0.000
88	H	85	ASP	-1	-0.856	-0.924	29.665	-0.035	-0.035	0.000	0.000	0.000	0.000
89	H	86	ASP	-1	-0.782	-0.846	26.094	-0.031	-0.031	0.000	0.000	0.000	0.000
90	H	87	THR	0	0.008	0.030	25.073	0.000	0.000	0.000	0.000	0.000	0.000
91	H	88	ALA	0	-0.034	-0.028	21.634	-0.006	-0.006	0.000	0.000	0.000	0.000
92	H	89	VAL	0	0.008	0.031	16.787	0.013	0.013	0.000	0.000	0.000	0.000
93	H	90	TYR	0	-0.020	-0.039	17.451	-0.002	-0.002	0.000	0.000	0.000	0.000
94	H	91	TYR	0	0.004	-0.015	12.336	0.000	0.000	0.000	0.000	0.000	0.000
95	H	93	VAL	0	0.006	-0.015	8.790	-0.095	-0.095	0.000	0.000	0.000	0.000
96	H	94	ARG	1	0.809	0.878	2.471	-1.389	-1.074	2.040	-0.566	-1.790	0.001
97	H	95	ASP	-1	-0.763	-0.889	7.849	-0.115	-0.115	0.000	0.000	0.000	0.000
98	H	96	GLY	0	-0.006	-0.006	7.091	0.068	0.068	0.000	0.000	0.000	0.000
99	H	97	VAL	0	-0.002	-0.006	7.843	0.014	0.014	0.000	0.000	0.000	0.000
100	H	98	ARG	1	0.826	0.915	11.083	-0.004	-0.004	0.000	0.000	0.000	0.000
101	H	99	PHE	0	-0.015	-0.011	9.499	0.024	0.024	0.000	0.000	0.000	0.000
102	H	100	TYR	0	-0.036	-0.022	7.951	0.013	0.013	0.000	0.000	0.000	0.000
103	H	100	TYR	0	-0.024	-0.016	13.603	-0.015	-0.015	0.000	0.000	0.000	0.000
104	H	100	ASP	-1	-0.721	-0.843	15.608	0.068	0.068	0.000	0.000	0.000	0.000
105	H	100	SER	0	0.019	0.027	13.736	0.013	0.013	0.000	0.000	0.000	0.000
106	H	100	THR	0	-0.022	-0.033	14.285	0.031	0.031	0.000	0.000	0.000	0.000
107	H	100	GLY	0	0.024	0.010	14.175	0.019	0.019	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.027	0.007	15.043	-0.005	-0.005	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.016	0.007	18.638	-0.009	-0.009	0.000	0.000	0.000	0.000
110	H	100	PRO	0	-0.006	-0.013	20.015	-0.006	-0.006	0.000	0.000	0.000	0.000
111	H	100	ASP	-1	-0.836	-0.905	21.556	0.005	0.005	0.000	0.000	0.000	0.000
112	H	100	SER	0	-0.013	-0.016	22.394	-0.005	-0.005	0.000	0.000	0.000	0.000
113	H	100	PHE	0	-0.018	-0.018	22.623	-0.001	-0.001	0.000	0.000	0.000	0.000
114	H	100	PHE	0	-0.026	0.013	16.048	-0.007	-0.007	0.000	0.000	0.000	0.000
115	H	100	LYS	1	0.925	0.957	16.971	0.055	0.055	0.000	0.000	0.000	0.000
116	H	100	TYR	0	-0.022	-0.003	14.337	0.010	0.010	0.000	0.000	0.000	0.000
117	H	100	GLY	0	-0.001	-0.025	11.655	-0.018	-0.018	0.000	0.000	0.000	0.000
118	H	100	MET	0	-0.028	-0.008	9.888	0.018	0.018	0.000	0.000	0.000	0.000
119	H	101	ASP	-1	-0.761	-0.841	5.565	-0.148	-0.148	0.000	0.000	0.000	0.000
120	H	102	VAL	0	-0.022	-0.002	2.312	-0.236	-0.951	2.864	-0.464	-1.684	-0.001
121	H	103	TRP	0	0.019	-0.013	5.170	0.239	0.295	-0.001	-0.001	-0.054	0.000
122	H	104	GLY	0	0.047	0.035	6.767	-0.288	-0.288	0.000	0.000	0.000	0.000
123	H	105	GLN	0	-0.064	-0.035	8.856	-0.026	-0.026	0.000	0.000	0.000	0.000
124	H	106	GLY	0	0.008	0.002	11.774	0.032	0.032	0.000	0.000	0.000	0.000
125	H	107	THR	0	-0.042	-0.021	14.300	0.027	0.027	0.000	0.000	0.000	0.000
126	H	108	THR	0	0.011	-0.006	17.456	-0.005	-0.005	0.000	0.000	0.000	0.000
127	H	109	VAL	0	0.010	0.023	20.998	0.014	0.014	0.000	0.000	0.000	0.000
128	H	110	THR	0	-0.013	-0.019	23.584	-0.010	-0.010	0.000	0.000	0.000	0.000
129	H	111	VAL	0	0.012	0.006	27.023	0.007	0.007	0.000	0.000	0.000	0.000
130	H	112	SER	0	0.016	0.005	29.752	-0.001	-0.001	0.000	0.000	0.000	0.000
131	H	113	SER	0	-0.007	-0.006	32.873	0.003	0.003	0.000	0.000	0.000	0.000
132	H	114	GLY	0	-0.006	0.006	35.599	0.003	0.003	0.000	0.000	0.000	0.000
133	H	115	THR	0	-0.035	-0.020	36.757	0.000	0.000	0.000	0.000	0.000	0.000
134	H	116	GLY	0	0.063	0.028	36.528	-0.002	-0.002	0.000	0.000	0.000	0.000
135	H	117	GLY	0	0.009	-0.006	36.107	0.002	0.002	0.000	0.000	0.000	0.000
136	H	118	SER	0	-0.008	-0.007	37.024	0.000	0.000	0.000	0.000	0.000	0.000
137	H	119	GLY	0	0.013	0.022	39.332	0.002	0.002	0.000	0.000	0.000	0.000
138	H	120	GLY	0	-0.021	-0.009	36.057	0.002	0.002	0.000	0.000	0.000	0.000
139	H	121	GLY	0	0.011	-0.003	35.494	0.001	0.001	0.000	0.000	0.000	0.000
140	H	122	GLY	0	0.076	0.025	33.829	-0.002	-0.002	0.000	0.000	0.000	0.000
141	H	123	SER	0	-0.053	-0.018	33.239	0.004	0.004	0.000	0.000	0.000	0.000
142	H	124	GLY	0	0.051	0.017	35.044	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	125	GLY	0	-0.008	0.011	37.207	0.001	0.001	0.000	0.000	0.000	0.000
144	H	126	GLY	0	0.001	-0.008	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
145	H	127	GLY	0	0.017	0.018	35.383	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)