FMO DATABASE

FMODB ID: VRJ61

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	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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1108021.49357
FMO2-HF: Nuclear repulsion	1056890.960144
FMO2-HF: Total energy	-51130.533427
FMO2-MP2: Total energy	-51278.633145

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.
-22.964	-20.439	0.524	-1.234	-1.816	-0.004

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 : -0.998 / q_NPA : -1.006

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	0.010	0.008	2.730	3.962	6.346	0.525	-1.231	-1.679	-0.004
4	A	4	PRO	0	0.034	0.026	5.382	-0.453	-0.312	-0.001	-0.003	-0.137	0.000
5	A	5	ARG	1	0.866	0.911	6.247	-37.009	-37.009	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	-0.007	9.480	0.216	0.216	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.023	-0.010	10.170	-0.255	-0.255	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.820	-0.897	7.030	38.806	38.806	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	0.008	10.286	0.118	0.118	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.079	-0.040	11.673	-1.220	-1.220	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.027	12.599	-1.353	-1.353	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.011	-0.002	9.441	-2.516	-2.516	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.042	0.004	13.897	-0.887	-0.887	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.002	0.003	16.760	-0.784	-0.784	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.062	0.011	12.034	-0.455	-0.455	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.950	0.997	16.951	-16.465	-16.465	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.008	0.005	18.637	-0.813	-0.813	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.017	-0.007	19.497	-0.447	-0.447	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.018	0.005	19.212	-0.199	-0.199	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.020	-0.015	21.409	-0.200	-0.200	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.037	-0.023	24.287	-0.519	-0.519	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.050	-0.002	22.132	-0.373	-0.373	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.021	0.006	22.981	-0.312	-0.312	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.900	0.959	28.037	-10.151	-10.151	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.011	0.008	30.872	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.850	-0.929	30.275	10.088	10.088	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.009	-0.015	32.853	0.064	0.064	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.876	-0.916	33.711	8.686	8.686	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.030	-0.004	27.400	0.092	0.092	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.006	0.011	27.505	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.920	0.929	26.905	-11.181	-11.181	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.028	-0.001	21.909	0.399	0.399	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.007	0.016	22.532	0.681	0.681	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.018	-0.005	22.680	0.470	0.470	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.865	-0.917	22.660	12.654	12.654	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.062	-0.022	17.819	0.720	0.720	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.057	-0.018	18.062	0.654	0.654	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.018	-0.006	19.311	-0.187	-0.187	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.051	-0.030	16.296	0.955	0.955	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.006	-0.011	13.067	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.045	-0.022	11.279	1.108	1.108	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.007	-0.008	7.012	-0.842	-0.842	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.035	-0.025	8.816	-2.924	-2.924	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.019	-0.008	9.780	0.824	0.824	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.007	-0.003	12.042	0.052	0.052	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.014	0.010	13.935	-0.553	-0.553	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.014	-0.011	17.713	0.178	0.178	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	-0.012	20.804	-0.349	-0.349	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.857	-0.927	24.142	10.486	10.486	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.012	0.011	24.946	-0.170	-0.170	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.020	-0.003	23.132	0.111	0.111	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.019	17.534	0.123	0.123	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.036	0.014	17.952	-0.464	-0.464	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.010	-0.004	11.880	0.680	0.680	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.016	-0.010	14.419	-0.918	-0.918	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.043	0.026	13.562	1.289	1.289	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.016	-0.006	12.989	-1.680	-1.680	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.057	0.037	15.260	1.039	1.039	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.055	-0.016	17.771	-0.454	-0.454	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.881	0.941	20.892	-10.167	-10.167	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.013	-0.022	21.805	0.032	0.032	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.047	-0.022	23.093	-0.370	-0.370	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.751	-0.865	24.978	10.131	10.131	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.030	0.009	23.542	0.102	0.102	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.036	0.023	25.414	0.071	0.071	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.062	-0.013	25.956	-0.405	-0.405	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.918	0.952	19.914	-12.984	-12.984	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.020	-0.016	20.210	-0.621	-0.621	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.026	0.006	19.038	0.865	0.865	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.012	-0.008	17.672	-0.670	-0.670	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.008	0.009	17.670	0.852	0.852	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.004	-0.016	15.491	-0.673	-0.673	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.891	0.946	17.848	-12.040	-12.040	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.019	-0.002	16.761	0.593	0.593	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.914	-0.970	17.331	14.466	14.466	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.843	0.913	13.192	-21.577	-21.577	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.019	0.020	19.553	-0.518	-0.518	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.019	-0.032	22.257	-0.526	-0.526	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.014	-0.004	20.538	0.740	0.740	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.035	0.024	21.785	-0.518	-0.518	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.048	0.020	21.945	0.751	0.751	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.030	-0.005	23.221	-0.599	-0.599	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.031	0.020	23.943	0.531	0.531	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.013	-0.014	25.384	-0.449	-0.449	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.022	-0.018	27.239	0.278	0.278	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.006	0.002	28.571	-0.226	-0.226	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.010	0.014	31.607	0.134	0.134	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.910	-0.954	33.635	9.299	9.299	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.893	-0.958	34.810	7.911	7.911	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.031	-0.003	33.926	0.044	0.044	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.009	-0.025	35.518	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.879	-0.959	37.111	7.725	7.725	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.027	0.026	32.966	0.136	0.136	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.053	-0.020	31.591	0.301	0.301	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.092	-0.043	32.090	0.112	0.112	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.070	-0.042	34.370	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.073	0.045	30.128	-0.150	-0.150	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.016	0.004	31.973	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.887	0.949	33.050	-7.886	-7.886	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.005	-0.003	35.083	-0.249	-0.249	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.038	-0.001	31.036	0.043	0.043	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.028	-0.001	32.205	-0.300	-0.300	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.017	-0.005	28.985	0.446	0.446	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.834	0.919	29.374	-10.215	-10.215	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.024	-0.018	26.446	0.455	0.455	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.002	-0.021	25.691	-0.302	-0.302	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.081	0.027	26.602	0.397	0.397	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.994	-0.983	27.871	9.200	9.200	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.020	0.005	26.727	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.046	0.022	28.718	-0.332	-0.332	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.870	0.898	29.751	-9.106	-9.106	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.003	0.004	28.295	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.015	0.007	24.059	0.313	0.313	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.878	0.936	25.577	-9.414	-9.414	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.804	-0.887	27.317	9.798	9.798	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.062	-0.024	20.770	0.204	0.204	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.005	-0.018	21.223	0.410	0.410	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.001	0.007	23.653	0.279	0.279	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.993	1.005	23.729	-11.821	-11.821	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.009	-0.005	17.905	0.074	0.074	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.030	0.002	21.572	0.346	0.346	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.948	-0.995	23.494	10.500	10.500	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.106	-0.048	20.647	0.068	0.068	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.814	-0.889	21.959	13.129	13.129	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.014	-0.002	21.380	-0.526	-0.526	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.099	-0.052	23.901	-0.768	-0.768	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.028	0.015	26.494	-0.363	-0.363	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.948	0.978	28.208	-9.726	-9.726	0.000	0.000	0.000	0.000

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