FMO DATABASE

FMODB ID: 226JR

Calculation Name: 3N50-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N50

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4W6

Base Structure: X-ray

Registration Date: 2023-06-20

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1012421.021876
FMO2-HF: Nuclear repulsion	961012.086833
FMO2-HF: Total energy	-51408.935043
FMO2-MP2: Total energy	-51559.744665

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:251:GLU)

Summations of interaction energy for fragment #1(A:251: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.
-128.001	-121.569	5.136	-4.465	-7.102	0.056

Interaction energy analysis for fragmet #1(A:251:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.838 / q_NPA : -0.926

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	253	THR	0	-0.017	-0.014	2.187	-23.790	-18.537	5.036	-3.872	-6.417	0.049
4	A	254	PRO	0	-0.020	0.005	3.594	-11.452	-10.510	0.102	-0.562	-0.481	0.007
5	A	255	CYS	0	-0.061	-0.024	7.414	-0.590	-0.590	0.000	0.000	0.000	0.000
6	A	256	ILE	0	0.043	-0.001	9.588	-1.182	-1.182	0.000	0.000	0.000	0.000
7	A	257	LYS	1	0.799	0.887	11.424	-22.745	-22.745	0.000	0.000	0.000	0.000
8	A	258	ALA	0	0.000	0.000	15.455	-1.014	-1.014	0.000	0.000	0.000	0.000
9	A	259	ILE	0	-0.023	-0.010	18.391	0.757	0.757	0.000	0.000	0.000	0.000
10	A	260	SER	0	-0.011	0.013	21.359	-0.712	-0.712	0.000	0.000	0.000	0.000
11	A	261	PRO	0	0.087	0.021	24.649	0.156	0.156	0.000	0.000	0.000	0.000
12	A	262	SER	0	0.041	0.022	24.825	0.370	0.370	0.000	0.000	0.000	0.000
13	A	263	GLU	-1	-0.976	-0.987	25.880	10.420	10.420	0.000	0.000	0.000	0.000
14	A	264	GLY	0	0.010	-0.006	29.161	0.010	0.010	0.000	0.000	0.000	0.000
15	A	265	TRP	0	0.035	0.019	31.473	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	266	THR	0	-0.002	-0.010	32.682	0.224	0.224	0.000	0.000	0.000	0.000
17	A	267	THR	0	-0.010	-0.003	33.940	0.016	0.016	0.000	0.000	0.000	0.000
18	A	268	GLY	0	-0.008	0.013	30.957	0.021	0.021	0.000	0.000	0.000	0.000
19	A	269	GLY	0	-0.007	-0.009	30.645	-0.329	-0.329	0.000	0.000	0.000	0.000
20	A	270	ALA	0	-0.005	0.005	29.649	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	271	THR	0	-0.001	-0.003	26.919	0.400	0.400	0.000	0.000	0.000	0.000
22	A	272	VAL	0	-0.038	-0.018	22.935	-0.212	-0.212	0.000	0.000	0.000	0.000
23	A	273	ILE	0	-0.017	-0.006	21.265	0.390	0.390	0.000	0.000	0.000	0.000
24	A	274	ILE	0	0.002	0.001	16.334	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	275	ILE	0	0.032	0.011	17.090	0.395	0.395	0.000	0.000	0.000	0.000
26	A	276	GLY	0	0.046	0.000	13.439	0.003	0.003	0.000	0.000	0.000	0.000
27	A	277	ASP	-1	-0.862	-0.904	9.260	23.422	23.422	0.000	0.000	0.000	0.000
28	A	278	ASN	0	-0.003	-0.014	6.072	-2.283	-2.283	0.000	0.000	0.000	0.000
29	A	279	PHE	0	-0.035	-0.002	8.475	2.489	2.489	0.000	0.000	0.000	0.000
30	A	280	PHE	0	0.021	-0.006	7.008	-0.158	-0.158	0.000	0.000	0.000	0.000
31	A	281	ASP	-1	-0.838	-0.922	11.749	18.463	18.463	0.000	0.000	0.000	0.000
32	A	282	GLY	0	-0.033	-0.024	13.512	1.049	1.049	0.000	0.000	0.000	0.000
33	A	283	LEU	0	-0.105	-0.033	9.909	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	284	GLN	0	0.022	0.022	13.141	-2.120	-2.120	0.000	0.000	0.000	0.000
35	A	285	VAL	0	0.020	0.010	14.939	1.166	1.166	0.000	0.000	0.000	0.000
36	A	286	VAL	0	-0.008	0.001	16.548	-0.917	-0.917	0.000	0.000	0.000	0.000
37	A	287	PHE	0	0.036	0.007	18.579	0.361	0.361	0.000	0.000	0.000	0.000
38	A	288	GLY	0	-0.007	-0.006	20.767	-0.712	-0.712	0.000	0.000	0.000	0.000
39	A	289	THR	0	-0.050	-0.038	20.443	0.499	0.499	0.000	0.000	0.000	0.000
40	A	290	MET	0	0.000	0.015	21.963	0.041	0.041	0.000	0.000	0.000	0.000
41	A	291	LEU	0	0.014	0.008	17.880	0.498	0.498	0.000	0.000	0.000	0.000
42	A	292	VAL	0	-0.046	-0.022	20.569	-0.840	-0.840	0.000	0.000	0.000	0.000
43	A	293	TRP	0	0.004	0.011	21.287	0.646	0.646	0.000	0.000	0.000	0.000
44	A	294	SER	0	-0.024	-0.035	18.498	0.504	0.504	0.000	0.000	0.000	0.000
45	A	295	GLU	-1	-0.792	-0.877	20.083	13.359	13.359	0.000	0.000	0.000	0.000
46	A	296	LEU	0	0.008	0.009	14.428	0.327	0.327	0.000	0.000	0.000	0.000
47	A	297	ILE	0	-0.028	-0.006	17.943	-0.879	-0.879	0.000	0.000	0.000	0.000
48	A	298	THR	0	0.031	-0.002	17.468	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	299	PRO	0	0.056	0.015	12.130	0.330	0.330	0.000	0.000	0.000	0.000
50	A	300	HIS	1	0.832	0.911	12.340	-20.803	-20.803	0.000	0.000	0.000	0.000
51	A	301	ALA	0	-0.012	0.003	15.224	-0.643	-0.643	0.000	0.000	0.000	0.000
52	A	302	ILE	0	0.041	0.025	14.355	0.217	0.217	0.000	0.000	0.000	0.000
53	A	303	ARG	1	0.848	0.918	18.476	-13.578	-13.578	0.000	0.000	0.000	0.000
54	A	304	VAL	0	0.026	-0.004	20.216	0.596	0.596	0.000	0.000	0.000	0.000
55	A	305	GLN	0	-0.026	-0.015	22.976	-0.429	-0.429	0.000	0.000	0.000	0.000
56	A	306	THR	0	-0.004	0.005	25.803	0.173	0.173	0.000	0.000	0.000	0.000
57	A	307	PRO	0	0.047	0.026	25.452	-0.451	-0.451	0.000	0.000	0.000	0.000
58	A	308	PRO	0	0.023	0.023	28.492	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	309	ARG	1	0.805	0.896	27.867	-10.699	-10.699	0.000	0.000	0.000	0.000
60	A	310	HIS	0	0.026	0.004	31.962	0.010	0.010	0.000	0.000	0.000	0.000
61	A	311	ILE	0	0.005	0.007	32.812	-0.292	-0.292	0.000	0.000	0.000	0.000
62	A	312	PRO	0	0.035	0.021	32.456	0.354	0.354	0.000	0.000	0.000	0.000
63	A	313	GLY	0	0.020	0.023	30.683	0.090	0.090	0.000	0.000	0.000	0.000
64	A	314	VAL	0	-0.024	-0.015	24.719	0.150	0.150	0.000	0.000	0.000	0.000
65	A	315	VAL	0	-0.026	-0.009	23.531	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	316	GLU	-1	-0.808	-0.884	18.574	16.608	16.608	0.000	0.000	0.000	0.000
67	A	317	VAL	0	-0.023	-0.007	17.740	-0.253	-0.253	0.000	0.000	0.000	0.000
68	A	318	THR	0	-0.025	-0.008	13.978	1.022	1.022	0.000	0.000	0.000	0.000
69	A	319	LEU	0	0.062	0.030	10.774	-0.633	-0.633	0.000	0.000	0.000	0.000
70	A	320	SER	0	-0.041	-0.020	11.627	0.906	0.906	0.000	0.000	0.000	0.000
71	A	321	TYR	0	0.067	0.026	9.673	-0.507	-0.507	0.000	0.000	0.000	0.000
72	A	322	LYS	1	0.935	0.965	11.461	-22.640	-22.640	0.000	0.000	0.000	0.000
73	A	323	SER	0	0.041	0.018	13.354	0.468	0.468	0.000	0.000	0.000	0.000
74	A	324	LYS	1	0.907	0.995	4.904	-50.691	-50.640	-0.001	-0.001	-0.049	0.000
75	A	325	GLN	0	0.013	0.000	10.902	0.084	0.084	0.000	0.000	0.000	0.000
76	A	326	PHE	0	0.034	-0.009	4.390	3.379	3.565	-0.001	-0.030	-0.155	0.000
77	A	327	CYS	0	0.013	0.003	9.219	-2.972	-2.972	0.000	0.000	0.000	0.000
78	A	328	LYS	1	0.869	0.914	11.281	-18.534	-18.534	0.000	0.000	0.000	0.000
79	A	329	GLY	0	-0.002	0.010	12.115	-1.258	-1.258	0.000	0.000	0.000	0.000
80	A	330	ALA	0	-0.029	-0.016	12.234	-1.078	-1.078	0.000	0.000	0.000	0.000
81	A	331	PRO	0	-0.038	0.001	13.716	0.806	0.806	0.000	0.000	0.000	0.000
82	A	332	GLY	0	0.042	0.035	15.871	-0.544	-0.544	0.000	0.000	0.000	0.000
83	A	333	ARG	1	0.910	0.948	17.807	-12.777	-12.777	0.000	0.000	0.000	0.000
84	A	334	PHE	0	0.016	0.017	21.538	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	335	VAL	0	-0.009	-0.017	24.649	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	336	TYR	0	-0.005	-0.009	26.558	0.027	0.027	0.000	0.000	0.000	0.000
87	A	337	THR	0	0.038	0.022	30.722	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	338	ALA	0	0.014	-0.012	34.424	0.020	0.020	0.000	0.000	0.000	0.000
89	A	339	LEU	0	-0.008	0.000	37.717	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	340	ASN	0	-0.002	-0.011	40.830	-0.251	-0.251	0.000	0.000	0.000	0.000
91	A	341	GLU	-1	-0.808	-0.893	36.809	8.708	8.708	0.000	0.000	0.000	0.000
92	A	342	PRO	0	0.024	0.002	41.340	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	343	THR	0	0.017	0.003	40.432	-0.180	-0.180	0.000	0.000	0.000	0.000
94	A	344	ILE	0	0.021	0.024	39.146	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	345	ASP	-1	-0.837	-0.905	43.153	6.680	6.680	0.000	0.000	0.000	0.000
96	A	346	TYR	0	0.032	0.015	46.218	-0.176	-0.176	0.000	0.000	0.000	0.000
97	A	347	GLY	0	0.025	0.011	46.474	-0.150	-0.150	0.000	0.000	0.000	0.000
98	A	348	PHE	0	0.028	-0.002	43.401	-0.128	-0.128	0.000	0.000	0.000	0.000
99	A	349	GLN	0	-0.076	-0.054	48.686	-0.264	-0.264	0.000	0.000	0.000	0.000
100	A	350	ARG	1	0.921	0.964	49.838	-6.454	-6.454	0.000	0.000	0.000	0.000
101	A	351	LEU	0	0.032	0.021	48.072	-0.121	-0.121	0.000	0.000	0.000	0.000
102	A	352	GLN	0	-0.033	-0.023	52.345	-0.192	-0.192	0.000	0.000	0.000	0.000
103	A	353	LYS	1	0.913	0.959	54.424	-5.767	-5.767	0.000	0.000	0.000	0.000
104	A	354	VAL	0	-0.024	-0.001	55.101	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	355	ILE	0	-0.021	0.002	52.238	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	356	PRO	0	0.003	0.005	56.094	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	357	ARG	1	0.851	0.916	58.341	-5.352	-5.352	0.000	0.000	0.000	0.000
108	A	358	HIS	0	-0.014	-0.010	57.859	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	359	PRO	0	-0.003	-0.024	62.090	0.014	0.014	0.000	0.000	0.000	0.000
110	A	360	GLY	0	0.044	0.030	62.034	0.011	0.011	0.000	0.000	0.000	0.000
111	A	361	ASP	-1	-0.778	-0.837	58.450	5.674	5.674	0.000	0.000	0.000	0.000
112	A	362	PRO	0	0.033	0.016	56.543	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	363	GLU	-1	-0.861	-0.923	59.071	5.238	5.238	0.000	0.000	0.000	0.000
114	A	364	ARG	1	0.854	0.928	51.481	-6.145	-6.145	0.000	0.000	0.000	0.000
115	A	365	LEU	0	0.034	0.020	53.678	0.034	0.034	0.000	0.000	0.000	0.000
116	A	366	PRO	0	0.025	0.011	49.687	0.061	0.061	0.000	0.000	0.000	0.000
117	A	367	LYS	1	0.839	0.921	44.776	-7.201	-7.201	0.000	0.000	0.000	0.000
118	A	368	GLU	-1	-0.829	-0.935	45.224	6.927	6.927	0.000	0.000	0.000	0.000
119	A	369	VAL	0	0.008	0.003	47.035	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	370	LEU	0	-0.037	-0.009	49.403	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	371	LEU	0	0.001	-0.005	43.486	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	372	LYS	1	0.828	0.902	47.473	-6.358	-6.358	0.000	0.000	0.000	0.000
123	A	373	ARG	1	0.821	0.863	49.058	-5.837	-5.837	0.000	0.000	0.000	0.000
124	A	374	ALA	0	-0.005	-0.004	48.602	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	375	ALA	0	-0.011	-0.003	46.735	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	376	ASP	-1	-0.801	-0.874	48.534	6.231	6.231	0.000	0.000	0.000	0.000
127	A	377	LEU	0	-0.030	-0.022	51.858	-0.096	-0.096	0.000	0.000	0.000	0.000
128	A	378	VAL	0	-0.032	-0.017	47.546	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	379	GLU	-1	-0.940	-0.970	48.012	6.608	6.608	0.000	0.000	0.000	0.000
130	A	380	ALA	0	-0.012	-0.014	50.646	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	381	LEU	0	-0.029	-0.010	53.097	-0.127	-0.127	0.000	0.000	0.000	0.000
132	A	382	TYR	0	-0.046	-0.016	46.613	0.010	0.010	0.000	0.000	0.000	0.000
133	A	383	GLY	0	-0.033	-0.011	52.964	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	384	MET	0	-0.058	-0.012	55.617	-0.194	-0.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:251:GLU)