FMO DATABASE

FMODB ID: 394ZL

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:

Apendix: None

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	145
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1262899.229394
FMO2-HF: Nuclear repulsion	1207544.849091
FMO2-HF: Total energy	-55354.380304
FMO2-MP2: Total energy	-55514.775402

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.
-8.661	-3.467	13.637	-7.01	-11.819	-0.045

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 : -0.067 / 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	0.002	-0.008	3.815	-1.020	1.445	-0.037	-1.207	-1.220	0.001
4	H	5	VAL	0	0.023	0.010	6.279	-0.113	-0.113	0.000	0.000	0.000	0.000
5	H	6	GLU	-1	-0.773	-0.873	9.900	-0.230	-0.230	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.036	-0.031	12.847	0.023	0.023	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.033	0.010	16.406	-0.003	-0.003	0.000	0.000	0.000	0.000
8	H	9	GLY	0	-0.011	0.014	19.187	0.000	0.000	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.031	0.002	20.691	0.007	0.007	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.049	-0.019	24.137	-0.005	-0.005	0.000	0.000	0.000	0.000
11	H	12	VAL	0	0.030	0.022	26.717	0.007	0.007	0.000	0.000	0.000	0.000
12	H	13	ARG	1	0.989	0.990	29.121	0.007	0.007	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.008	-0.009	31.854	0.000	0.000	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.010	-0.001	32.684	0.003	0.003	0.000	0.000	0.000	0.000
15	H	16	GLY	0	-0.034	-0.007	31.136	0.003	0.003	0.000	0.000	0.000	0.000
16	H	17	SER	0	-0.002	-0.023	27.900	-0.003	-0.003	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.024	-0.006	22.483	0.001	0.001	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.973	0.995	20.034	-0.068	-0.068	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.028	0.003	17.077	0.002	0.002	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.008	-0.015	15.333	0.011	0.011	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.065	-0.033	9.542	0.002	0.002	0.000	0.000	0.000	0.000
22	H	23	ALA	0	0.059	0.057	9.967	0.034	0.034	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.020	0.001	5.606	-0.109	-0.109	0.000	0.000	0.000	0.000
24	H	25	SER	0	0.010	-0.012	4.481	0.339	0.548	-0.001	-0.083	-0.126	0.000
25	H	26	GLY	0	0.068	0.021	2.391	-3.084	-0.781	3.635	-3.192	-2.746	-0.028
26	H	27	PHE	0	-0.013	-0.011	2.114	-3.308	-2.278	4.536	-1.368	-4.198	-0.016
27	H	28	SER	0	0.055	0.033	4.059	-0.097	0.007	0.002	-0.043	-0.063	0.000
28	H	29	TYR	0	0.000	0.002	7.217	-0.096	-0.096	0.000	0.000	0.000	0.000
29	H	30	SER	0	0.046	0.012	8.258	-0.058	-0.058	0.000	0.000	0.000	0.000
30	H	31	ASN	0	-0.072	-0.030	10.966	-0.008	-0.008	0.000	0.000	0.000	0.000
31	H	32	HIS	1	0.826	0.920	6.910	-0.256	-0.256	0.000	0.000	0.000	0.000
32	H	33	TRP	0	0.059	0.033	10.191	0.001	0.001	0.000	0.000	0.000	0.000
33	H	34	MET	0	-0.050	-0.009	7.281	0.025	0.025	0.000	0.000	0.000	0.000
34	H	35	HIS	0	0.029	0.007	11.232	0.002	0.002	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.005	0.012	12.234	-0.031	-0.031	0.000	0.000	0.000	0.000
36	H	37	VAL	0	-0.028	-0.018	13.962	0.012	0.012	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.889	0.947	15.862	0.068	0.068	0.000	0.000	0.000	0.000
38	H	39	GLN	0	-0.018	-0.012	18.344	-0.018	-0.018	0.000	0.000	0.000	0.000
39	H	40	ALA	0	0.051	0.037	20.225	0.003	0.003	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.026	-0.007	23.556	-0.010	-0.010	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.007	0.013	24.400	0.008	0.008	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.911	0.965	24.451	0.087	0.087	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.046	0.017	22.231	-0.012	-0.012	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.003	-0.001	15.780	0.008	0.008	0.000	0.000	0.000	0.000
45	H	46	VAL	0	-0.016	-0.007	19.382	0.012	0.012	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.008	-0.015	16.215	-0.001	-0.001	0.000	0.000	0.000	0.000
47	H	48	VAL	0	-0.029	-0.011	18.004	0.014	0.014	0.000	0.000	0.000	0.000
48	H	49	SER	0	0.009	-0.008	17.702	0.017	0.017	0.000	0.000	0.000	0.000
49	H	50	ARG	1	0.889	0.953	15.528	0.023	0.023	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.020	0.000	14.445	0.007	0.007	0.000	0.000	0.000	0.000
51	H	52	ASN	0	0.005	-0.012	14.722	0.006	0.006	0.000	0.000	0.000	0.000
52	H	52	SER	0	-0.026	-0.021	14.413	0.004	0.004	0.000	0.000	0.000	0.000
53	H	53	ASP	-1	-0.824	-0.925	15.424	0.086	0.086	0.000	0.000	0.000	0.000
54	H	54	GLY	0	-0.015	0.011	18.139	0.000	0.000	0.000	0.000	0.000	0.000
55	H	55	SER	0	0.013	0.024	19.497	-0.010	-0.010	0.000	0.000	0.000	0.000
56	H	56	THR	0	-0.052	-0.025	20.192	-0.010	-0.010	0.000	0.000	0.000	0.000
57	H	57	ARG	1	0.869	0.926	19.552	-0.037	-0.037	0.000	0.000	0.000	0.000
58	H	58	ASN	0	-0.010	0.013	20.230	-0.002	-0.002	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.064	0.028	20.783	-0.002	-0.002	0.000	0.000	0.000	0.000
60	H	60	ALA	0	0.026	0.025	22.478	0.000	0.000	0.000	0.000	0.000	0.000
61	H	61	ASP	-1	-0.836	-0.928	24.066	-0.037	-0.037	0.000	0.000	0.000	0.000
62	H	62	PHE	0	-0.089	-0.052	22.238	0.005	0.005	0.000	0.000	0.000	0.000
63	H	63	VAL	0	-0.005	0.006	23.279	0.002	0.002	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.933	0.963	26.583	0.038	0.038	0.000	0.000	0.000	0.000
65	H	65	GLY	0	0.028	0.011	28.380	0.002	0.002	0.000	0.000	0.000	0.000
66	H	66	ARG	1	0.749	0.876	27.457	0.035	0.035	0.000	0.000	0.000	0.000
67	H	67	PHE	0	-0.017	-0.021	22.325	-0.001	-0.001	0.000	0.000	0.000	0.000
68	H	68	THR	0	0.029	0.021	22.660	0.000	0.000	0.000	0.000	0.000	0.000
69	H	69	ILE	0	-0.019	0.002	15.289	0.003	0.003	0.000	0.000	0.000	0.000
70	H	70	SER	0	-0.023	-0.035	17.675	0.008	0.008	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.827	0.906	11.094	-0.145	-0.145	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.840	-0.906	14.580	0.176	0.176	0.000	0.000	0.000	0.000
73	H	73	ASN	0	-0.008	-0.032	13.084	0.036	0.036	0.000	0.000	0.000	0.000
74	H	74	ALA	0	0.010	0.011	12.801	0.045	0.045	0.000	0.000	0.000	0.000
75	H	75	GLU	-1	-0.915	-0.947	14.303	0.243	0.243	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.080	-0.033	8.169	-0.043	-0.043	0.000	0.000	0.000	0.000
77	H	77	THR	0	0.009	0.001	10.099	-0.009	-0.009	0.000	0.000	0.000	0.000
78	H	78	LEU	0	-0.041	-0.003	11.250	-0.013	-0.013	0.000	0.000	0.000	0.000
79	H	79	TYR	0	0.009	-0.017	13.143	-0.013	-0.013	0.000	0.000	0.000	0.000
80	H	80	LEU	0	-0.011	-0.015	16.569	-0.009	-0.009	0.000	0.000	0.000	0.000
81	H	81	GLU	-1	-0.950	-0.962	18.953	0.023	0.023	0.000	0.000	0.000	0.000
82	H	82	MET	0	-0.014	-0.004	21.578	-0.007	-0.007	0.000	0.000	0.000	0.000
83	H	82	ASN	0	0.029	0.012	24.782	0.003	0.003	0.000	0.000	0.000	0.000
84	H	82	SER	0	-0.004	-0.012	28.607	-0.004	-0.004	0.000	0.000	0.000	0.000
85	H	82	LEU	0	-0.004	0.018	25.267	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	83	THR	0	0.001	-0.004	29.292	0.002	0.002	0.000	0.000	0.000	0.000
87	H	84	ALA	0	0.040	0.012	29.162	-0.003	-0.003	0.000	0.000	0.000	0.000
88	H	85	ASP	-1	-0.899	-0.947	29.111	-0.051	-0.051	0.000	0.000	0.000	0.000
89	H	86	ASP	-1	-0.815	-0.889	25.269	-0.049	-0.049	0.000	0.000	0.000	0.000
90	H	87	THR	0	0.011	0.029	24.283	-0.003	-0.003	0.000	0.000	0.000	0.000
91	H	88	ALA	0	-0.041	-0.030	20.958	-0.005	-0.005	0.000	0.000	0.000	0.000
92	H	89	VAL	0	-0.002	0.037	16.141	0.011	0.011	0.000	0.000	0.000	0.000
93	H	90	TYR	0	-0.030	-0.043	16.663	-0.003	-0.003	0.000	0.000	0.000	0.000
94	H	91	TYR	0	0.017	0.006	11.700	0.002	0.002	0.000	0.000	0.000	0.000
95	H	93	VAL	0	-0.002	-0.014	8.128	-0.102	-0.102	0.000	0.000	0.000	0.000
96	H	94	ARG	1	0.835	0.909	2.809	-1.214	-0.306	0.681	-0.380	-1.209	-0.001
97	H	95	ASP	-1	-0.810	-0.917	7.395	-0.179	-0.179	0.000	0.000	0.000	0.000
98	H	96	GLY	0	-0.015	-0.022	6.785	0.076	0.076	0.000	0.000	0.000	0.000
99	H	97	VAL	0	-0.013	0.000	7.461	0.021	0.021	0.000	0.000	0.000	0.000
100	H	98	ARG	1	0.875	0.938	10.984	0.038	0.038	0.000	0.000	0.000	0.000
101	H	99	PHE	0	-0.041	-0.019	8.923	0.031	0.031	0.000	0.000	0.000	0.000
102	H	100	TYR	0	-0.016	-0.013	8.075	0.006	0.006	0.000	0.000	0.000	0.000
103	H	100	TYR	0	-0.074	-0.035	13.143	-0.002	-0.002	0.000	0.000	0.000	0.000
104	H	100	ASP	-1	-0.770	-0.879	15.149	0.042	0.042	0.000	0.000	0.000	0.000
105	H	100	SER	0	-0.008	0.012	13.520	0.007	0.007	0.000	0.000	0.000	0.000
106	H	100	THR	0	-0.013	-0.028	14.136	0.030	0.030	0.000	0.000	0.000	0.000
107	H	100	GLY	0	0.025	0.003	14.093	0.015	0.015	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.028	0.000	14.902	-0.005	-0.005	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.055	0.028	18.521	-0.007	-0.007	0.000	0.000	0.000	0.000
110	H	100	PRO	0	-0.009	-0.003	19.489	-0.007	-0.007	0.000	0.000	0.000	0.000
111	H	100	ASP	-1	-0.878	-0.919	21.160	-0.012	-0.012	0.000	0.000	0.000	0.000
112	H	100	SER	0	0.002	-0.020	21.733	-0.005	-0.005	0.000	0.000	0.000	0.000
113	H	100	PHE	0	-0.035	-0.017	22.117	-0.001	-0.001	0.000	0.000	0.000	0.000
114	H	100	PHE	0	-0.024	0.011	15.244	-0.004	-0.004	0.000	0.000	0.000	0.000
115	H	100	LYS	1	0.952	0.962	17.217	0.066	0.066	0.000	0.000	0.000	0.000
116	H	100	TYR	0	-0.011	0.002	13.750	0.007	0.007	0.000	0.000	0.000	0.000
117	H	100	GLY	0	0.021	-0.008	11.782	-0.012	-0.012	0.000	0.000	0.000	0.000
118	H	100	MET	0	-0.057	-0.012	9.732	0.014	0.014	0.000	0.000	0.000	0.000
119	H	101	ASP	-1	-0.727	-0.855	5.915	-0.375	-0.375	0.000	0.000	0.000	0.000
120	H	102	VAL	0	-0.026	0.001	2.162	0.421	-1.477	4.822	-0.734	-2.189	-0.001
121	H	103	TRP	0	0.006	-0.011	4.875	0.253	0.326	-0.001	-0.003	-0.068	0.000
122	H	104	GLY	0	0.059	0.033	6.817	-0.270	-0.270	0.000	0.000	0.000	0.000
123	H	105	GLN	0	-0.039	-0.023	8.496	-0.047	-0.047	0.000	0.000	0.000	0.000
124	H	106	GLY	0	-0.005	-0.004	11.631	0.044	0.044	0.000	0.000	0.000	0.000
125	H	107	THR	0	-0.033	-0.017	13.824	0.028	0.028	0.000	0.000	0.000	0.000
126	H	108	THR	0	0.000	-0.008	16.747	-0.004	-0.004	0.000	0.000	0.000	0.000
127	H	109	VAL	0	0.015	0.011	20.322	0.015	0.015	0.000	0.000	0.000	0.000
128	H	110	THR	0	-0.029	-0.020	22.807	-0.008	-0.008	0.000	0.000	0.000	0.000
129	H	111	VAL	0	0.015	0.014	26.391	0.007	0.007	0.000	0.000	0.000	0.000
130	H	112	SER	0	-0.011	-0.008	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
131	H	113	SER	0	-0.002	-0.016	32.136	0.003	0.003	0.000	0.000	0.000	0.000
132	H	114	GLY	0	-0.002	0.002	34.627	0.002	0.002	0.000	0.000	0.000	0.000
133	H	115	THR	0	-0.029	-0.003	36.156	0.000	0.000	0.000	0.000	0.000	0.000
134	H	116	GLY	0	0.056	0.021	36.404	-0.003	-0.003	0.000	0.000	0.000	0.000
135	H	117	GLY	0	0.023	0.000	35.513	0.001	0.001	0.000	0.000	0.000	0.000
136	H	118	SER	0	-0.031	-0.023	36.510	0.000	0.000	0.000	0.000	0.000	0.000
137	H	119	GLY	0	0.006	0.017	38.642	0.002	0.002	0.000	0.000	0.000	0.000
138	H	120	GLY	0	-0.051	-0.012	35.342	0.002	0.002	0.000	0.000	0.000	0.000
139	H	121	GLY	0	0.018	0.002	34.985	0.002	0.002	0.000	0.000	0.000	0.000
140	H	122	GLY	0	0.055	0.019	33.477	-0.004	-0.004	0.000	0.000	0.000	0.000
141	H	123	SER	0	-0.083	-0.034	33.029	0.003	0.003	0.000	0.000	0.000	0.000
142	H	124	GLY	0	0.050	0.012	34.877	0.000	0.000	0.000	0.000	0.000	0.000
143	H	125	GLY	0	-0.014	-0.008	36.651	0.001	0.001	0.000	0.000	0.000	0.000
144	H	126	GLY	0	0.005	0.017	37.824	0.000	0.000	0.000	0.000	0.000	0.000
145	H	127	GLY	0	-0.010	-0.004	34.441	-0.002	-0.002	0.000	0.000	0.000	0.000

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