FMO DATABASE

FMODB ID: YYJM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1107961.363042
FMO2-HF: Nuclear repulsion	1056831.604953
FMO2-HF: Total energy	-51129.758089
FMO2-MP2: Total energy	-51277.899643

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.
-20.547	-18.219	1.29	-1.366	-2.25	-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 : -0.985 / 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	0.025	0.014	2.494	6.420	8.570	1.291	-1.363	-2.077	-0.008
4	A	4	PRO	0	0.038	0.030	5.141	-0.833	-0.655	-0.001	-0.003	-0.173	0.000
5	A	5	ARG	1	0.868	0.918	6.325	-37.304	-37.304	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.015	-0.001	9.359	0.310	0.310	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.020	-0.012	10.119	-0.256	-0.256	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.827	-0.895	6.904	40.713	40.713	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.013	0.010	9.591	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.067	-0.034	11.126	-1.319	-1.319	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.023	12.208	-1.465	-1.465	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.055	-0.029	10.314	-0.825	-0.825	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.030	0.007	13.532	-0.954	-0.954	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.003	-0.007	16.412	-0.804	-0.804	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.071	0.023	11.603	-1.506	-1.506	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.970	1.002	16.465	-16.671	-16.671	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	0.003	18.159	-0.848	-0.848	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.039	-0.018	18.998	-0.452	-0.452	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.025	0.002	18.833	-0.241	-0.241	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.018	-0.010	20.859	-0.253	-0.253	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.031	-0.023	23.763	-0.533	-0.533	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.032	0.004	21.666	-0.412	-0.412	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.007	-0.003	22.737	-0.336	-0.336	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.902	0.958	27.691	-10.418	-10.418	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.014	0.011	30.346	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.884	-0.944	30.500	10.034	10.034	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.036	0.019	32.709	0.075	0.075	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.909	-0.940	33.602	8.771	8.771	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.042	-0.014	27.275	0.108	0.108	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.002	0.004	27.404	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.974	0.978	26.836	-11.175	-11.175	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.022	0.003	21.617	0.312	0.312	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.001	0.023	22.452	0.688	0.688	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.029	0.002	22.598	0.464	0.464	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.926	-0.972	22.445	12.977	12.977	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.065	-0.025	17.727	0.755	0.755	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.061	-0.027	18.007	0.582	0.582	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.014	-0.007	19.229	-0.203	-0.203	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.058	-0.037	16.176	1.000	1.000	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.027	0.005	12.848	0.125	0.125	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.040	-0.013	11.092	1.140	1.140	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.019	-0.017	6.790	-0.884	-0.884	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.015	-0.003	8.592	-3.178	-3.178	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.028	-0.010	9.523	0.745	0.745	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.003	-0.004	11.876	0.146	0.146	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.022	0.015	13.700	-0.560	-0.560	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.016	-0.012	17.476	0.177	0.177	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	-0.011	20.589	-0.406	-0.406	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.917	-0.972	23.923	10.617	10.617	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.012	0.014	24.919	-0.166	-0.166	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.018	-0.006	22.825	0.087	0.087	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.015	17.259	0.131	0.131	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.034	0.005	17.763	-0.479	-0.479	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.001	0.003	11.865	0.719	0.719	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.030	-0.014	14.198	-0.903	-0.903	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.052	0.031	13.367	1.330	1.330	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.028	-0.022	13.081	-1.854	-1.854	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.044	0.031	15.100	0.977	0.977	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.058	-0.021	17.620	-0.455	-0.455	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.990	1.008	20.774	-10.336	-10.336	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.013	-0.020	21.426	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.043	-0.022	23.089	-0.432	-0.432	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.825	-0.912	24.872	10.212	10.212	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.031	0.007	23.389	0.112	0.112	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.036	0.025	25.230	0.032	0.032	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.073	-0.017	25.777	-0.475	-0.475	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.982	0.999	19.304	-13.279	-13.279	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.035	-0.017	20.076	-0.553	-0.553	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.035	-0.006	18.958	0.917	0.917	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.013	-0.003	17.442	-0.703	-0.703	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.011	0.008	17.481	0.891	0.891	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.013	-0.016	15.400	-0.703	-0.703	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.915	0.990	17.621	-12.187	-12.187	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.041	0.005	16.317	0.562	0.562	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.929	-0.971	16.939	14.561	14.561	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.890	0.935	13.143	-21.552	-21.552	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.017	0.017	19.116	-0.557	-0.557	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.017	-0.027	21.749	-0.524	-0.524	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.015	-0.001	20.103	0.768	0.768	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.015	-0.005	21.631	-0.714	-0.714	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.034	0.015	21.777	0.780	0.780	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.025	-0.002	23.037	-0.618	-0.618	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.050	0.035	23.755	0.559	0.559	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.014	-0.018	25.131	-0.457	-0.457	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.038	-0.025	27.054	0.268	0.268	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.000	0.001	28.407	-0.226	-0.226	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.003	0.013	31.414	0.133	0.133	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.908	-0.956	33.687	9.232	9.232	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.858	-0.940	34.640	7.974	7.974	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.045	-0.011	34.043	0.053	0.053	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.012	-0.024	35.462	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.889	-0.966	37.092	7.759	7.759	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.017	0.035	32.730	0.143	0.143	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.041	-0.017	31.599	0.295	0.295	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.075	-0.033	32.072	0.031	0.031	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.074	-0.052	34.351	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.079	0.047	30.005	-0.154	-0.154	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.003	-0.009	31.850	-0.146	-0.146	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.883	0.951	32.810	-7.940	-7.940	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.008	0.000	34.859	-0.279	-0.279	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.039	-0.002	30.737	0.043	0.043	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.013	0.008	32.011	-0.301	-0.301	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.020	-0.009	28.597	0.449	0.449	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.844	0.918	29.188	-10.311	-10.311	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.023	-0.021	26.372	0.443	0.443	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.003	-0.024	25.516	-0.294	-0.294	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.084	0.030	26.448	0.398	0.398	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.982	-0.976	27.697	9.424	9.424	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.027	0.005	26.613	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.071	0.032	28.539	-0.331	-0.331	0.000	0.000	0.000	0.000
111	A	112	ARG	1	1.014	0.988	29.546	-8.960	-8.960	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.025	0.027	27.504	-0.206	-0.206	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.015	0.005	23.937	0.323	0.323	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.871	0.928	25.357	-9.546	-9.546	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.927	-0.960	27.085	10.005	10.005	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.054	-0.018	20.348	0.203	0.203	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.002	-0.018	20.995	0.425	0.425	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.001	0.002	23.420	0.314	0.314	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.992	1.007	23.864	-11.937	-11.937	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.014	0.007	17.210	-0.233	-0.233	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.054	-0.005	21.314	0.365	0.365	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.950	-0.992	23.246	10.581	10.581	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.109	-0.056	20.439	0.045	0.045	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.895	-0.932	21.828	12.819	12.819	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.007	-0.011	21.320	-0.519	-0.519	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.073	-0.047	24.262	-0.776	-0.776	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.025	0.013	26.207	-0.365	-0.365	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.948	0.978	27.973	-9.472	-9.472	0.000	0.000	0.000	0.000

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