FMO DATABASE

FMODB ID: 2JRZR

Calculation Name: 3UUN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UUN

Chain ID: A

ChEMBL ID:

UniProt ID: P11532

Base Structure: X-ray

Registration Date: 2023-06-22

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-890372.566772
FMO2-HF: Nuclear repulsion	842848.054065
FMO2-HF: Total energy	-47524.512707
FMO2-MP2: Total energy	-47660.080591

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:338:GLU)

Summations of interaction energy for fragment #1(A:338: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.
107.532	111.911	0.234	-1.827	-2.788	0.007

Interaction energy analysis for fragmet #1(A:338:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.920 / q_NPA : -0.959

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	340	ASN	0	-0.065	-0.038	3.024	-6.292	-3.303	0.147	-1.413	-1.724	0.007
4	A	341	LEU	0	0.070	0.042	3.129	-6.370	-5.354	0.088	-0.299	-0.805	0.000
5	A	342	ASP	-1	-0.794	-0.893	4.322	29.463	29.837	-0.001	-0.115	-0.259	0.000
6	A	343	ARG	1	0.837	0.920	6.337	-32.783	-32.783	0.000	0.000	0.000	0.000
7	A	344	TYR	0	-0.053	-0.044	7.957	-2.925	-2.925	0.000	0.000	0.000	0.000
8	A	345	GLN	0	-0.014	-0.025	7.634	-0.251	-0.251	0.000	0.000	0.000	0.000
9	A	346	THR	0	-0.019	-0.007	9.848	-1.938	-1.938	0.000	0.000	0.000	0.000
10	A	347	ALA	0	0.000	-0.003	12.233	-1.542	-1.542	0.000	0.000	0.000	0.000
11	A	348	LEU	0	-0.028	-0.016	12.990	-1.536	-1.536	0.000	0.000	0.000	0.000
12	A	349	GLU	-1	-0.866	-0.930	14.131	16.103	16.103	0.000	0.000	0.000	0.000
13	A	350	GLU	-1	-0.974	-0.985	16.307	15.861	15.861	0.000	0.000	0.000	0.000
14	A	351	VAL	0	-0.049	-0.033	17.917	-1.107	-1.107	0.000	0.000	0.000	0.000
15	A	352	LEU	0	0.017	0.007	17.165	-0.958	-0.958	0.000	0.000	0.000	0.000
16	A	353	SER	0	0.026	0.022	20.204	-0.670	-0.670	0.000	0.000	0.000	0.000
17	A	354	TRP	0	-0.061	-0.037	22.113	-0.455	-0.455	0.000	0.000	0.000	0.000
18	A	355	LEU	0	-0.024	-0.013	21.843	-0.497	-0.497	0.000	0.000	0.000	0.000
19	A	356	LEU	0	0.059	0.033	24.497	-0.406	-0.406	0.000	0.000	0.000	0.000
20	A	357	SER	0	0.015	0.016	26.364	-0.421	-0.421	0.000	0.000	0.000	0.000
21	A	358	ALA	0	-0.043	0.001	27.872	-0.452	-0.452	0.000	0.000	0.000	0.000
22	A	359	GLU	-1	-0.798	-0.899	26.544	10.678	10.678	0.000	0.000	0.000	0.000
23	A	360	ASP	-1	-0.867	-0.930	30.496	9.313	9.313	0.000	0.000	0.000	0.000
24	A	361	THR	0	-0.085	-0.057	31.921	-0.376	-0.376	0.000	0.000	0.000	0.000
25	A	362	LEU	0	-0.049	-0.026	33.474	-0.320	-0.320	0.000	0.000	0.000	0.000
26	A	363	GLN	0	-0.071	-0.043	33.681	-0.402	-0.402	0.000	0.000	0.000	0.000
27	A	364	ALA	0	-0.019	-0.012	36.415	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	365	GLN	0	-0.063	-0.029	37.314	-0.345	-0.345	0.000	0.000	0.000	0.000
29	A	366	GLY	0	0.008	0.028	40.240	-0.189	-0.189	0.000	0.000	0.000	0.000
30	A	367	GLU	-1	-0.949	-0.981	42.698	6.904	6.904	0.000	0.000	0.000	0.000
31	A	368	ILE	0	-0.026	-0.008	44.627	0.043	0.043	0.000	0.000	0.000	0.000
32	A	369	SER	0	-0.034	-0.028	46.903	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	370	ASN	0	0.001	-0.013	49.933	0.038	0.038	0.000	0.000	0.000	0.000
34	A	371	ASP	-1	-0.857	-0.916	53.408	5.684	5.684	0.000	0.000	0.000	0.000
35	A	372	VAL	0	0.064	0.023	52.281	0.137	0.137	0.000	0.000	0.000	0.000
36	A	373	GLU	-1	-0.827	-0.899	51.922	5.839	5.839	0.000	0.000	0.000	0.000
37	A	374	VAL	0	-0.004	-0.012	48.105	0.128	0.128	0.000	0.000	0.000	0.000
38	A	375	VAL	0	-0.001	0.008	47.751	0.164	0.164	0.000	0.000	0.000	0.000
39	A	376	LYS	1	0.762	0.872	47.191	-5.651	-5.651	0.000	0.000	0.000	0.000
40	A	377	ASP	-1	-0.924	-0.935	44.550	7.075	7.075	0.000	0.000	0.000	0.000
41	A	378	GLN	0	0.051	0.004	43.451	0.044	0.044	0.000	0.000	0.000	0.000
42	A	379	PHE	0	0.020	0.007	42.365	0.191	0.191	0.000	0.000	0.000	0.000
43	A	380	HIS	0	-0.002	-0.004	42.048	0.269	0.269	0.000	0.000	0.000	0.000
44	A	381	THR	0	-0.036	-0.025	39.565	0.228	0.228	0.000	0.000	0.000	0.000
45	A	382	HIS	0	-0.003	0.010	36.831	0.254	0.254	0.000	0.000	0.000	0.000
46	A	383	GLU	-1	-0.826	-0.911	37.334	7.884	7.884	0.000	0.000	0.000	0.000
47	A	384	GLY	0	-0.022	-0.012	36.914	0.201	0.201	0.000	0.000	0.000	0.000
48	A	385	TYR	0	-0.001	-0.021	31.655	0.364	0.364	0.000	0.000	0.000	0.000
49	A	386	MET	0	0.016	0.015	32.765	0.393	0.393	0.000	0.000	0.000	0.000
50	A	387	MET	0	-0.066	-0.011	32.808	0.261	0.261	0.000	0.000	0.000	0.000
51	A	388	ASP	-1	-0.818	-0.916	28.610	10.888	10.888	0.000	0.000	0.000	0.000
52	A	389	LEU	0	0.010	0.019	28.369	0.516	0.516	0.000	0.000	0.000	0.000
53	A	390	THR	0	-0.024	-0.030	27.973	0.342	0.342	0.000	0.000	0.000	0.000
54	A	391	ALA	0	-0.056	-0.032	27.282	0.303	0.303	0.000	0.000	0.000	0.000
55	A	392	HIS	1	0.776	0.881	23.293	-10.946	-10.946	0.000	0.000	0.000	0.000
56	A	393	GLN	0	0.039	0.037	23.266	0.427	0.427	0.000	0.000	0.000	0.000
57	A	394	GLY	0	-0.010	-0.002	23.264	0.318	0.318	0.000	0.000	0.000	0.000
58	A	395	ARG	1	0.915	0.956	19.575	-12.306	-12.306	0.000	0.000	0.000	0.000
59	A	396	VAL	0	0.070	0.043	18.614	0.801	0.801	0.000	0.000	0.000	0.000
60	A	397	GLY	0	0.036	0.022	18.917	0.500	0.500	0.000	0.000	0.000	0.000
61	A	398	ASN	0	-0.051	-0.036	15.152	0.463	0.463	0.000	0.000	0.000	0.000
62	A	399	ILE	0	0.036	0.023	13.751	0.881	0.881	0.000	0.000	0.000	0.000
63	A	400	LEU	0	0.042	0.025	14.216	0.960	0.960	0.000	0.000	0.000	0.000
64	A	401	GLN	0	-0.029	-0.009	14.671	0.117	0.117	0.000	0.000	0.000	0.000
65	A	402	LEU	0	-0.040	-0.028	10.015	0.587	0.587	0.000	0.000	0.000	0.000
66	A	403	GLY	0	0.096	0.041	10.584	1.498	1.498	0.000	0.000	0.000	0.000
67	A	404	SER	0	-0.009	-0.021	11.944	0.210	0.210	0.000	0.000	0.000	0.000
68	A	405	LYS	1	0.851	0.924	11.266	-16.957	-16.957	0.000	0.000	0.000	0.000
69	A	406	LEU	0	-0.017	0.001	5.516	0.956	0.956	0.000	0.000	0.000	0.000
70	A	407	ILE	0	0.068	0.054	8.770	0.884	0.884	0.000	0.000	0.000	0.000
71	A	408	GLY	0	-0.015	-0.008	11.337	-0.221	-0.221	0.000	0.000	0.000	0.000
72	A	409	THR	0	-0.133	-0.084	7.271	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	410	GLY	0	-0.004	-0.003	10.038	-0.190	-0.190	0.000	0.000	0.000	0.000
74	A	411	LYS	1	0.840	0.914	6.247	-25.685	-25.685	0.000	0.000	0.000	0.000
75	A	412	LEU	0	0.008	0.032	5.900	2.990	2.990	0.000	0.000	0.000	0.000
76	A	413	SER	0	-0.050	-0.063	7.973	-2.693	-2.693	0.000	0.000	0.000	0.000
77	A	414	GLU	-1	-0.896	-0.959	10.587	16.609	16.609	0.000	0.000	0.000	0.000
78	A	415	ASP	-1	-0.914	-0.944	11.869	19.495	19.495	0.000	0.000	0.000	0.000
79	A	416	GLU	-1	-0.823	-0.877	5.498	35.749	35.749	0.000	0.000	0.000	0.000
80	A	417	GLU	-1	-0.919	-0.967	9.689	17.290	17.290	0.000	0.000	0.000	0.000
81	A	418	THR	0	-0.022	-0.022	11.889	-1.172	-1.172	0.000	0.000	0.000	0.000
82	A	419	GLU	-1	-0.835	-0.889	10.129	24.309	24.309	0.000	0.000	0.000	0.000
83	A	420	VAL	0	-0.004	0.005	9.209	-0.855	-0.855	0.000	0.000	0.000	0.000
84	A	421	GLN	0	-0.045	-0.027	12.285	-1.483	-1.483	0.000	0.000	0.000	0.000
85	A	422	GLU	-1	-0.942	-0.962	15.762	14.196	14.196	0.000	0.000	0.000	0.000
86	A	423	GLN	0	0.010	0.003	11.350	-0.507	-0.507	0.000	0.000	0.000	0.000
87	A	424	MET	0	-0.017	0.005	14.676	-0.661	-0.661	0.000	0.000	0.000	0.000
88	A	425	ASN	0	-0.048	-0.021	17.304	-1.346	-1.346	0.000	0.000	0.000	0.000
89	A	426	LEU	0	0.010	0.025	19.015	-0.727	-0.727	0.000	0.000	0.000	0.000
90	A	427	LEU	0	-0.001	-0.001	16.996	-0.526	-0.526	0.000	0.000	0.000	0.000
91	A	428	ASN	0	-0.049	-0.041	20.215	-0.832	-0.832	0.000	0.000	0.000	0.000
92	A	429	SER	0	-0.049	-0.035	22.779	-0.503	-0.503	0.000	0.000	0.000	0.000
93	A	430	ARG	1	0.806	0.874	22.243	-12.564	-12.564	0.000	0.000	0.000	0.000
94	A	431	TRP	0	0.029	0.009	23.646	-0.279	-0.279	0.000	0.000	0.000	0.000
95	A	432	GLU	-1	-0.779	-0.854	25.456	9.256	9.256	0.000	0.000	0.000	0.000
96	A	433	CYS	0	-0.033	-0.018	28.283	-0.450	-0.450	0.000	0.000	0.000	0.000
97	A	434	LEU	0	0.022	0.028	27.948	-0.310	-0.310	0.000	0.000	0.000	0.000
98	A	435	ARG	1	0.766	0.861	29.230	-9.638	-9.638	0.000	0.000	0.000	0.000
99	A	436	VAL	0	0.009	-0.001	31.119	-0.300	-0.300	0.000	0.000	0.000	0.000
100	A	437	ALA	0	0.078	0.052	33.926	-0.242	-0.242	0.000	0.000	0.000	0.000
101	A	438	SER	0	-0.029	-0.027	32.645	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	439	MET	0	0.014	0.011	34.922	-0.199	-0.199	0.000	0.000	0.000	0.000
103	A	440	GLU	-1	-0.912	-0.951	37.085	7.476	7.476	0.000	0.000	0.000	0.000
104	A	441	LYS	1	0.863	0.934	38.511	-7.760	-7.760	0.000	0.000	0.000	0.000
105	A	442	GLN	0	-0.024	-0.030	38.173	-0.097	-0.097	0.000	0.000	0.000	0.000
106	A	443	SER	0	-0.044	-0.032	40.513	-0.218	-0.218	0.000	0.000	0.000	0.000
107	A	444	ASN	0	-0.090	-0.055	42.978	-0.354	-0.354	0.000	0.000	0.000	0.000
108	A	445	LEU	0	-0.001	0.004	41.464	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	446	HIS	0	0.001	0.001	44.456	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	447	ARG	1	0.835	0.896	46.252	-6.285	-6.285	0.000	0.000	0.000	0.000
111	A	448	VAL	0	0.033	0.015	48.448	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	449	LEU	0	-0.015	-0.001	47.671	-0.143	-0.143	0.000	0.000	0.000	0.000
113	A	450	MET	0	-0.095	-0.045	48.792	-0.138	-0.138	0.000	0.000	0.000	0.000
114	A	451	ASP	-1	-0.871	-0.905	52.513	5.752	5.752	0.000	0.000	0.000	0.000
115	A	452	LEU	0	-0.027	-0.019	54.005	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	453	GLN	0	-0.065	-0.019	51.031	-0.086	-0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:338:GLU)