FMO DATABASE

FMODB ID: 1483Z

Calculation Name: 1UUZ-A-Xray372

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: 2023-06-19

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

DOI:

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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1108706.758802
FMO2-HF: Nuclear repulsion	1057575.965056
FMO2-HF: Total energy	-51130.793747
FMO2-MP2: Total energy	-51278.859512

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.
-21.812	-19.602	0.539	-1.178	-1.572	-0.005

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 : -0.987 / q_NPA : -1.002

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

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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	0.019	0.011	2.741	3.589	5.799	0.539	-1.178	-1.572	-0.005
4	A	4	PRO	0	0.018	0.018	5.332	-1.365	-1.365	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.835	0.902	6.573	-35.724	-35.724	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.005	-0.003	9.990	0.301	0.301	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.031	-0.007	10.798	-0.248	-0.248	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.814	-0.896	6.926	37.394	37.394	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.022	-0.006	10.241	0.445	0.445	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.068	-0.033	11.686	-1.015	-1.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.046	0.035	12.816	-1.280	-1.280	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.002	0.002	9.514	-2.606	-2.606	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.043	0.014	14.108	-0.935	-0.935	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.013	0.009	17.243	-0.825	-0.825	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.048	0.020	12.446	-0.347	-0.347	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.941	0.984	17.284	-16.125	-16.125	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.002	-0.001	19.149	-0.770	-0.770	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.018	-0.019	19.915	-0.445	-0.445	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.033	0.011	19.389	-0.189	-0.189	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.026	-0.021	21.630	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.047	-0.021	24.709	-0.553	-0.553	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.069	-0.014	21.980	-0.322	-0.322	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.050	0.015	23.315	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.898	0.969	28.451	-10.024	-10.024	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.012	-0.010	31.190	-0.256	-0.256	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.858	-0.921	30.220	10.002	10.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.002	-0.023	32.198	0.208	0.208	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.868	-0.900	33.746	8.637	8.637	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.004	0.018	27.352	0.097	0.097	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.001	0.007	27.999	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.892	0.919	27.183	-11.017	-11.017	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.031	0.000	22.606	0.382	0.382	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.004	0.021	22.854	0.658	0.658	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.012	-0.016	23.008	0.421	0.421	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.853	-0.901	22.967	12.482	12.482	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.046	-0.021	17.964	0.672	0.672	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.054	-0.019	18.151	0.776	0.776	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.003	-0.004	19.399	-0.504	-0.504	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.043	-0.024	16.791	0.935	0.935	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.004	-0.023	13.524	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.050	-0.030	11.481	0.830	0.830	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.025	0.010	7.420	-0.683	-0.683	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.049	-0.030	9.059	-2.811	-2.811	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.010	-0.004	9.880	0.989	0.989	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.011	-0.010	11.820	0.411	0.411	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.019	0.017	13.857	-0.517	-0.517	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.027	-0.033	17.654	0.296	0.296	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.020	-0.003	20.758	-0.306	-0.306	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.869	-0.939	24.281	10.467	10.467	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.016	0.024	25.228	-0.285	-0.285	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.030	-0.004	23.070	0.161	0.161	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.034	0.020	17.594	0.088	0.088	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.003	-0.007	18.034	-0.529	-0.529	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.006	0.000	12.005	0.616	0.616	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.034	-0.011	14.338	-0.866	-0.866	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.053	0.028	13.709	1.050	1.050	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.014	-0.006	12.881	-1.595	-1.595	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.042	0.032	15.467	0.992	0.992	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.053	-0.009	18.012	-0.492	-0.492	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.883	0.942	21.219	-10.105	-10.105	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.005	-0.027	22.425	0.076	0.076	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.043	-0.024	23.607	-0.334	-0.334	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.734	-0.845	25.421	10.096	10.096	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.012	0.006	23.841	0.187	0.187	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.016	0.010	25.977	0.018	0.018	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.053	-0.017	26.499	-0.336	-0.336	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.871	0.924	20.791	-12.575	-12.575	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.012	-0.009	20.285	-0.604	-0.604	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.002	0.012	18.974	0.838	0.838	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.005	-0.013	17.897	-0.679	-0.679	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.012	0.018	17.600	0.948	0.948	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.020	-0.001	15.421	-0.691	-0.691	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.897	0.948	18.062	-12.124	-12.124	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.024	-0.025	16.563	0.571	0.571	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.836	-0.940	17.254	14.397	14.397	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.834	0.921	13.490	-21.016	-21.016	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.042	0.002	19.971	-0.498	-0.498	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.006	-0.020	22.475	-0.494	-0.494	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.013	-0.005	20.435	0.815	0.815	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.033	0.029	21.805	-0.521	-0.521	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.042	0.011	22.108	0.683	0.683	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.035	-0.020	23.346	-0.592	-0.592	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.029	0.026	23.991	0.530	0.530	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.016	-0.013	25.708	-0.418	-0.418	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.021	-0.028	27.199	0.357	0.357	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.018	-0.006	29.079	-0.219	-0.219	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.006	0.014	32.093	0.110	0.110	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.877	-0.944	33.757	9.255	9.255	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.878	-0.945	35.344	7.833	7.833	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.030	-0.011	34.220	0.038	0.038	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.011	-0.011	35.822	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.885	-0.948	37.301	7.672	7.672	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.022	0.018	33.065	0.134	0.134	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.049	-0.020	31.955	0.264	0.264	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.100	-0.058	32.504	0.119	0.119	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.056	-0.025	34.732	-0.183	-0.183	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.078	0.046	30.266	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.012	-0.002	31.858	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.868	0.936	33.038	-7.904	-7.904	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.012	-0.001	35.389	-0.238	-0.238	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.040	-0.002	31.224	0.025	0.025	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.028	-0.005	32.485	-0.314	-0.314	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.004	-0.010	29.396	0.464	0.464	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.813	0.891	29.424	-10.138	-10.138	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.002	-0.003	26.701	0.451	0.451	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.008	-0.019	25.781	-0.282	-0.282	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.067	0.020	26.544	0.415	0.415	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.982	-0.981	27.762	9.117	9.117	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.022	0.005	26.749	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.045	0.023	28.708	-0.337	-0.337	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.863	0.890	29.739	-9.039	-9.039	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.005	0.003	28.536	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.017	0.005	24.082	0.317	0.317	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.871	0.936	25.597	-9.349	-9.349	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.783	-0.879	27.552	9.656	9.656	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.065	-0.017	20.703	0.190	0.190	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.007	-0.016	21.527	0.388	0.388	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.015	0.006	23.954	0.234	0.234	0.000	0.000	0.000	0.000
119	A	120	LYS	1	1.005	1.003	24.020	-11.496	-11.496	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.051	-0.024	18.367	0.445	0.445	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.018	0.001	21.455	0.455	0.455	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.933	-0.992	23.791	10.454	10.454	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.101	-0.045	20.736	0.091	0.091	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.763	-0.850	22.067	13.118	13.118	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.008	-0.008	21.751	-0.537	-0.537	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.063	-0.035	24.190	-0.751	-0.751	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.029	0.030	26.552	-0.403	-0.403	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.919	0.957	28.386	-9.794	-9.794	0.000	0.000	0.000	0.000

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