FMO DATABASE

FMODB ID: 7GL2K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1012068.131792
FMO2-HF: Nuclear repulsion	960659.463237
FMO2-HF: Total energy	-51408.668555
FMO2-MP2: Total energy	-51559.489549

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.
-106.997	-101.086	0.319	-2.414	-3.814	0.019

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 : -0.858 / q_NPA : -0.931

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	-0.010	-0.025	2.598	-5.555	-0.134	0.318	-2.295	-3.443	0.019
4	A	254	PRO	0	-0.026	-0.007	4.376	-8.938	-8.621	0.003	-0.111	-0.209	0.000
5	A	255	CYS	0	-0.053	-0.027	7.883	-1.410	-1.410	0.000	0.000	0.000	0.000
6	A	256	ILE	0	0.041	-0.003	10.167	-0.747	-0.747	0.000	0.000	0.000	0.000
7	A	257	LYS	1	0.834	0.906	11.545	-21.979	-21.979	0.000	0.000	0.000	0.000
8	A	258	ALA	0	-0.001	-0.005	15.443	-1.000	-1.000	0.000	0.000	0.000	0.000
9	A	259	ILE	0	-0.038	-0.011	18.817	0.647	0.647	0.000	0.000	0.000	0.000
10	A	260	SER	0	-0.018	0.026	21.534	-0.702	-0.702	0.000	0.000	0.000	0.000
11	A	261	PRO	0	0.086	0.024	24.763	0.174	0.174	0.000	0.000	0.000	0.000
12	A	262	SER	0	0.042	0.011	24.912	0.441	0.441	0.000	0.000	0.000	0.000
13	A	263	GLU	-1	-0.954	-0.972	26.195	9.977	9.977	0.000	0.000	0.000	0.000
14	A	264	GLY	0	0.017	-0.002	29.545	0.075	0.075	0.000	0.000	0.000	0.000
15	A	265	TRP	0	0.059	0.033	31.626	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	266	THR	0	-0.026	-0.017	33.028	0.227	0.227	0.000	0.000	0.000	0.000
17	A	267	THR	0	0.018	0.006	34.184	0.045	0.045	0.000	0.000	0.000	0.000
18	A	268	GLY	0	-0.041	-0.012	31.551	0.028	0.028	0.000	0.000	0.000	0.000
19	A	269	GLY	0	0.024	0.014	30.644	-0.327	-0.327	0.000	0.000	0.000	0.000
20	A	270	ALA	0	-0.046	-0.014	29.586	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	271	THR	0	0.001	-0.002	26.778	0.403	0.403	0.000	0.000	0.000	0.000
22	A	272	VAL	0	-0.038	-0.016	23.112	-0.201	-0.201	0.000	0.000	0.000	0.000
23	A	273	ILE	0	-0.016	-0.009	21.379	0.485	0.485	0.000	0.000	0.000	0.000
24	A	274	ILE	0	-0.012	-0.012	16.552	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	275	ILE	0	0.036	0.013	17.301	0.642	0.642	0.000	0.000	0.000	0.000
26	A	276	GLY	0	0.021	-0.002	13.524	-0.116	-0.116	0.000	0.000	0.000	0.000
27	A	277	ASP	-1	-0.856	-0.904	9.547	22.537	22.537	0.000	0.000	0.000	0.000
28	A	278	ASN	0	-0.028	-0.021	6.441	-0.711	-0.711	0.000	0.000	0.000	0.000
29	A	279	PHE	0	-0.018	-0.003	8.541	2.736	2.736	0.000	0.000	0.000	0.000
30	A	280	PHE	0	0.014	-0.014	7.171	0.607	0.607	0.000	0.000	0.000	0.000
31	A	281	ASP	-1	-0.822	-0.907	11.815	18.259	18.259	0.000	0.000	0.000	0.000
32	A	282	GLY	0	-0.042	-0.025	13.611	1.162	1.162	0.000	0.000	0.000	0.000
33	A	283	LEU	0	-0.105	-0.032	9.784	0.083	0.083	0.000	0.000	0.000	0.000
34	A	284	GLN	0	0.017	0.015	12.880	-2.317	-2.317	0.000	0.000	0.000	0.000
35	A	285	VAL	0	0.016	0.002	14.555	1.235	1.235	0.000	0.000	0.000	0.000
36	A	286	VAL	0	-0.021	-0.006	16.258	-0.884	-0.884	0.000	0.000	0.000	0.000
37	A	287	PHE	0	0.031	0.008	18.807	0.148	0.148	0.000	0.000	0.000	0.000
38	A	288	GLY	0	-0.003	-0.003	21.336	-0.694	-0.694	0.000	0.000	0.000	0.000
39	A	289	THR	0	-0.034	-0.029	20.860	0.493	0.493	0.000	0.000	0.000	0.000
40	A	290	MET	0	0.004	0.017	22.136	0.083	0.083	0.000	0.000	0.000	0.000
41	A	291	LEU	0	0.011	0.001	18.017	0.638	0.638	0.000	0.000	0.000	0.000
42	A	292	VAL	0	-0.047	-0.018	20.818	-0.728	-0.728	0.000	0.000	0.000	0.000
43	A	293	TRP	0	0.008	0.012	21.383	0.622	0.622	0.000	0.000	0.000	0.000
44	A	294	SER	0	-0.031	-0.031	18.536	0.364	0.364	0.000	0.000	0.000	0.000
45	A	295	GLU	-1	-0.770	-0.874	20.227	13.210	13.210	0.000	0.000	0.000	0.000
46	A	296	LEU	0	-0.006	0.008	14.471	0.280	0.280	0.000	0.000	0.000	0.000
47	A	297	ILE	0	-0.037	-0.009	18.148	-0.904	-0.904	0.000	0.000	0.000	0.000
48	A	298	THR	0	0.043	0.007	17.485	0.095	0.095	0.000	0.000	0.000	0.000
49	A	299	PRO	0	0.034	0.009	12.065	0.243	0.243	0.000	0.000	0.000	0.000
50	A	300	HIS	1	0.852	0.911	12.665	-20.452	-20.452	0.000	0.000	0.000	0.000
51	A	301	ALA	0	0.007	0.016	15.331	-0.491	-0.491	0.000	0.000	0.000	0.000
52	A	302	ILE	0	0.032	0.020	14.072	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	303	ARG	1	0.855	0.921	18.495	-13.636	-13.636	0.000	0.000	0.000	0.000
54	A	304	VAL	0	0.018	-0.003	20.166	0.289	0.289	0.000	0.000	0.000	0.000
55	A	305	GLN	0	-0.004	-0.001	22.868	-0.490	-0.490	0.000	0.000	0.000	0.000
56	A	306	THR	0	-0.027	-0.012	26.121	0.050	0.050	0.000	0.000	0.000	0.000
57	A	307	PRO	0	0.040	0.027	25.690	-0.375	-0.375	0.000	0.000	0.000	0.000
58	A	308	PRO	0	0.028	0.024	28.669	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	309	ARG	1	0.863	0.938	27.801	-10.609	-10.609	0.000	0.000	0.000	0.000
60	A	310	HIS	0	0.039	0.015	32.147	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	311	ILE	0	-0.012	-0.010	33.442	-0.274	-0.274	0.000	0.000	0.000	0.000
62	A	312	PRO	0	0.004	0.005	32.554	0.375	0.375	0.000	0.000	0.000	0.000
63	A	313	GLY	0	0.018	0.011	31.247	0.005	0.005	0.000	0.000	0.000	0.000
64	A	314	VAL	0	-0.043	-0.022	25.010	0.156	0.156	0.000	0.000	0.000	0.000
65	A	315	VAL	0	-0.020	-0.003	23.886	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	316	GLU	-1	-0.827	-0.893	19.503	15.680	15.680	0.000	0.000	0.000	0.000
67	A	317	VAL	0	-0.034	-0.023	17.949	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	318	THR	0	-0.022	-0.008	14.496	0.881	0.881	0.000	0.000	0.000	0.000
69	A	319	LEU	0	0.069	0.033	11.112	-0.520	-0.520	0.000	0.000	0.000	0.000
70	A	320	SER	0	-0.038	-0.017	11.509	0.559	0.559	0.000	0.000	0.000	0.000
71	A	321	TYR	0	0.050	0.018	9.088	-0.536	-0.536	0.000	0.000	0.000	0.000
72	A	322	LYS	1	0.965	0.986	10.782	-23.368	-23.368	0.000	0.000	0.000	0.000
73	A	323	SER	0	0.031	0.033	12.773	0.628	0.628	0.000	0.000	0.000	0.000
74	A	324	LYS	1	0.937	0.974	4.696	-49.779	-49.727	-0.001	-0.002	-0.048	0.000
75	A	325	GLN	0	0.003	-0.015	10.911	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	326	PHE	0	0.004	-0.009	4.689	1.238	1.359	-0.001	-0.006	-0.114	0.000
77	A	327	CYS	0	-0.009	-0.002	9.878	-2.078	-2.078	0.000	0.000	0.000	0.000
78	A	328	LYS	1	0.892	0.919	11.996	-17.901	-17.901	0.000	0.000	0.000	0.000
79	A	329	GLY	0	-0.019	0.005	12.482	-1.136	-1.136	0.000	0.000	0.000	0.000
80	A	330	ALA	0	0.002	-0.002	12.804	-1.284	-1.284	0.000	0.000	0.000	0.000
81	A	331	PRO	0	-0.016	0.014	14.024	0.879	0.879	0.000	0.000	0.000	0.000
82	A	332	GLY	0	0.026	0.024	16.277	-0.628	-0.628	0.000	0.000	0.000	0.000
83	A	333	ARG	1	0.929	0.960	18.466	-12.371	-12.371	0.000	0.000	0.000	0.000
84	A	334	PHE	0	0.015	0.016	22.098	-0.209	-0.209	0.000	0.000	0.000	0.000
85	A	335	VAL	0	-0.014	-0.023	24.959	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	336	TYR	0	-0.022	-0.023	26.965	0.033	0.033	0.000	0.000	0.000	0.000
87	A	337	THR	0	0.053	0.027	31.230	-0.120	-0.120	0.000	0.000	0.000	0.000
88	A	338	ALA	0	0.006	-0.006	34.865	0.011	0.011	0.000	0.000	0.000	0.000
89	A	339	LEU	0	-0.041	-0.021	37.955	-0.145	-0.145	0.000	0.000	0.000	0.000
90	A	340	ASN	0	-0.002	-0.024	40.968	-0.223	-0.223	0.000	0.000	0.000	0.000
91	A	341	GLU	-1	-0.826	-0.890	36.957	8.557	8.557	0.000	0.000	0.000	0.000
92	A	342	PRO	0	0.047	0.017	41.572	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	343	THR	0	0.013	0.001	40.392	-0.160	-0.160	0.000	0.000	0.000	0.000
94	A	344	ILE	0	0.027	0.017	39.209	-0.141	-0.141	0.000	0.000	0.000	0.000
95	A	345	ASP	-1	-0.842	-0.913	43.247	6.634	6.634	0.000	0.000	0.000	0.000
96	A	346	TYR	0	0.013	-0.001	46.381	-0.187	-0.187	0.000	0.000	0.000	0.000
97	A	347	GLY	0	0.013	0.000	46.727	-0.150	-0.150	0.000	0.000	0.000	0.000
98	A	348	PHE	0	0.041	0.004	43.726	-0.111	-0.111	0.000	0.000	0.000	0.000
99	A	349	GLN	0	-0.052	-0.027	48.874	-0.257	-0.257	0.000	0.000	0.000	0.000
100	A	350	ARG	1	0.923	0.962	50.081	-6.324	-6.324	0.000	0.000	0.000	0.000
101	A	351	LEU	0	0.038	0.015	48.318	-0.128	-0.128	0.000	0.000	0.000	0.000
102	A	352	GLN	0	-0.024	-0.005	52.582	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	353	LYS	1	0.909	0.956	54.509	-5.659	-5.659	0.000	0.000	0.000	0.000
104	A	354	VAL	0	-0.027	-0.007	55.184	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	355	ILE	0	-0.021	0.008	52.925	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	356	PRO	0	0.011	0.008	56.690	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	357	ARG	1	0.847	0.915	58.930	-5.296	-5.296	0.000	0.000	0.000	0.000
108	A	358	HIS	0	-0.013	-0.005	58.236	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	359	PRO	0	-0.006	-0.024	62.564	0.000	0.000	0.000	0.000	0.000	0.000
110	A	360	GLY	0	0.022	0.025	63.037	0.032	0.032	0.000	0.000	0.000	0.000
111	A	361	ASP	-1	-0.763	-0.848	59.006	5.641	5.641	0.000	0.000	0.000	0.000
112	A	362	PRO	0	0.005	0.008	56.570	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	363	GLU	-1	-0.828	-0.906	59.489	5.144	5.144	0.000	0.000	0.000	0.000
114	A	364	ARG	1	0.861	0.927	52.034	-6.094	-6.094	0.000	0.000	0.000	0.000
115	A	365	LEU	0	0.000	-0.010	54.368	0.037	0.037	0.000	0.000	0.000	0.000
116	A	366	PRO	0	0.042	0.023	50.309	0.071	0.071	0.000	0.000	0.000	0.000
117	A	367	LYS	1	0.893	0.945	45.221	-7.109	-7.109	0.000	0.000	0.000	0.000
118	A	368	GLU	-1	-0.853	-0.942	45.875	6.827	6.827	0.000	0.000	0.000	0.000
119	A	369	VAL	0	0.001	-0.002	47.731	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	370	LEU	0	-0.043	-0.007	49.672	-0.065	-0.065	0.000	0.000	0.000	0.000
121	A	371	LEU	0	-0.011	-0.011	43.858	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	372	LYS	1	0.827	0.905	47.830	-6.272	-6.272	0.000	0.000	0.000	0.000
123	A	373	ARG	1	0.836	0.887	49.323	-5.769	-5.769	0.000	0.000	0.000	0.000
124	A	374	ALA	0	-0.009	0.000	49.069	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	375	ALA	0	0.002	0.000	46.900	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	376	ASP	-1	-0.776	-0.871	48.746	6.213	6.213	0.000	0.000	0.000	0.000
127	A	377	LEU	0	-0.041	-0.031	51.746	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	378	VAL	0	-0.032	-0.021	48.071	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	379	GLU	-1	-0.954	-0.972	47.981	6.573	6.573	0.000	0.000	0.000	0.000
130	A	380	ALA	0	0.000	-0.007	50.719	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	381	LEU	0	-0.080	-0.030	53.290	-0.114	-0.114	0.000	0.000	0.000	0.000
132	A	382	TYR	0	-0.010	0.006	47.067	0.024	0.024	0.000	0.000	0.000	0.000
133	A	383	GLY	0	-0.060	-0.021	53.464	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	384	MET	0	-0.031	-0.008	55.830	-0.184	-0.184	0.000	0.000	0.000	0.000

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