FMO DATABASE

FMODB ID: JMZR9

Calculation Name: 1UUZ-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UUZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HXB1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1109865.722506
FMO2-HF: Nuclear repulsion	1058716.828799
FMO2-HF: Total energy	-51148.893707
FMO2-MP2: Total energy	-51297.139844

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:GLU )

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

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.
-21.15	-18.835	1.289	-1.371	-2.233	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.984 / q_NPA : -1.005

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	GLN	0	0.027	0.015	2.494	6.414	8.554	1.289	-1.367	-2.062	-0.008
4	A	4	PRO	0	0.037	0.029	5.141	-0.818	-0.643	0.000	-0.004	-0.171	0.000
5	A	5	ARG	1	0.870	0.919	6.324	-37.484	-37.484	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.012	-0.002	9.359	0.238	0.238	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.025	-0.010	10.118	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.828	-0.896	6.904	40.764	40.764	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	0.009	9.591	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.071	-0.035	11.126	-1.386	-1.386	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.025	12.208	-1.451	-1.451	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.055	-0.029	10.314	-0.843	-0.843	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.028	0.006	13.532	-1.023	-1.023	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.006	-0.005	16.412	-0.816	-0.816	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.070	0.022	11.603	-1.498	-1.498	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.971	1.002	16.465	-16.688	-16.688	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.001	0.003	18.159	-0.884	-0.884	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.037	-0.018	19.001	-0.461	-0.461	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.026	0.003	18.833	-0.239	-0.239	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.021	-0.011	20.859	-0.276	-0.276	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.030	-0.023	23.763	-0.554	-0.554	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.036	0.004	21.666	-0.417	-0.417	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.008	-0.003	22.736	-0.357	-0.357	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.900	0.958	27.691	-10.432	-10.432	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.018	0.012	30.346	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.886	-0.945	30.500	10.030	10.030	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.038	0.019	32.709	0.071	0.071	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.910	-0.941	33.602	8.772	8.772	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.044	-0.014	27.275	0.121	0.121	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.001	0.004	27.404	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.972	0.978	26.836	-11.162	-11.162	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.019	0.002	21.617	0.328	0.328	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.001	0.024	22.452	0.701	0.701	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.025	0.001	22.598	0.468	0.468	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.923	-0.971	22.445	12.997	12.997	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.064	-0.025	17.727	0.784	0.784	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.061	-0.027	18.007	0.591	0.591	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.015	-0.008	19.229	-0.195	-0.195	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.061	-0.037	16.176	1.033	1.033	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.031	0.007	12.848	0.157	0.157	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.040	-0.014	11.092	1.195	1.195	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.018	-0.016	6.790	-0.822	-0.822	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.018	-0.005	8.592	-3.239	-3.239	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.026	-0.010	9.523	0.731	0.731	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.003	-0.003	11.876	0.116	0.116	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.022	0.015	13.700	-0.610	-0.610	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.018	-0.013	17.476	0.150	0.150	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	-0.012	20.589	-0.432	-0.432	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.917	-0.972	23.923	10.599	10.599	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.013	0.015	24.919	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.019	-0.007	22.825	0.108	0.108	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.016	17.259	0.163	0.163	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.035	0.006	17.763	-0.464	-0.464	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.005	0.002	11.865	0.762	0.762	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.025	-0.012	14.198	-0.920	-0.920	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.048	0.029	13.367	1.356	1.356	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.027	-0.021	13.081	-1.894	-1.894	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.044	0.031	15.100	0.975	0.975	0.000	0.000	0.000	0.000
59	A	64	CYS	0	-0.061	-0.022	17.620	-0.482	-0.482	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.992	1.009	20.774	-10.348	-10.348	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.012	-0.020	21.426	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.043	-0.021	23.089	-0.449	-0.449	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.829	-0.914	24.872	10.200	10.200	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.034	0.008	23.389	0.101	0.101	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.036	0.025	25.230	0.021	0.021	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.070	-0.016	25.777	-0.469	-0.469	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.977	0.997	19.304	-13.258	-13.258	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.030	-0.016	20.076	-0.548	-0.548	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.041	-0.008	18.958	0.941	0.941	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.014	-0.002	17.442	-0.702	-0.702	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.013	0.008	17.481	0.903	0.903	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.013	-0.017	15.400	-0.700	-0.700	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.915	0.990	17.621	-12.190	-12.190	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.041	0.005	16.317	0.586	0.586	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.927	-0.970	16.939	14.541	14.541	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.884	0.934	13.143	-21.544	-21.544	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.014	0.018	19.116	-0.592	-0.592	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.016	-0.027	21.749	-0.529	-0.529	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.014	-0.001	20.102	0.781	0.781	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.014	-0.006	21.631	-0.731	-0.731	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.032	0.015	21.777	0.784	0.784	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.023	-0.002	23.037	-0.632	-0.632	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.048	0.034	23.755	0.562	0.562	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.013	-0.017	25.131	-0.468	-0.468	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.033	-0.024	27.054	0.261	0.261	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	0.001	28.407	-0.235	-0.235	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.001	0.012	31.414	0.125	0.125	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.908	-0.955	33.687	9.234	9.234	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.857	-0.940	34.640	7.966	7.966	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.047	-0.010	34.043	0.058	0.058	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.012	-0.025	35.462	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.890	-0.968	37.091	7.761	7.761	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.014	0.036	32.730	0.151	0.151	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.040	-0.016	31.598	0.305	0.305	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.075	-0.035	32.071	0.031	0.031	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.070	-0.048	34.350	-0.096	-0.096	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.074	0.045	30.005	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.004	-0.012	31.850	-0.199	-0.199	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.889	0.954	32.810	-7.951	-7.951	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.005	-0.002	34.858	-0.280	-0.280	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.036	-0.003	30.737	0.052	0.052	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.018	0.006	32.011	-0.303	-0.303	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.021	-0.009	28.597	0.466	0.466	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.843	0.917	29.188	-10.310	-10.310	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.018	-0.018	26.372	0.456	0.456	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.007	-0.026	25.516	-0.292	-0.292	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.087	0.031	26.448	0.400	0.400	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.984	-0.976	27.697	9.411	9.411	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.028	0.004	26.613	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.069	0.031	28.539	-0.342	-0.342	0.000	0.000	0.000	0.000
111	A	112	ARG	1	1.015	0.988	29.546	-8.960	-8.960	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.026	0.028	27.504	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.013	0.003	23.937	0.338	0.338	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.873	0.929	25.357	-9.545	-9.545	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.926	-0.960	27.085	10.006	10.006	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.056	-0.018	20.348	0.223	0.223	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.001	-0.017	20.995	0.437	0.437	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.000	0.003	23.420	0.306	0.306	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.991	1.007	23.859	-11.931	-11.931	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.013	0.006	17.210	-0.216	-0.216	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.053	-0.005	21.314	0.360	0.360	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.951	-0.992	23.246	10.567	10.567	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.112	-0.058	20.439	0.054	0.054	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.896	-0.933	21.828	12.821	12.821	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.007	-0.010	21.320	-0.538	-0.538	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.069	-0.045	24.261	-0.794	-0.794	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.040	0.017	26.207	-0.383	-0.383	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.935	0.965	27.973	-9.329	-9.329	0.000	0.000	0.000	0.000
129	A	130	NME	0	0.002	0.010	31.215	-0.291	-0.291	0.000	0.000	0.000	0.000

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