FMO DATABASE

FMODB ID: LJ8Z9

Calculation Name: 3N50-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N50

Chain ID: B

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1307174.772572
FMO2-HF: Nuclear repulsion	1248174.350869
FMO2-HF: Total energy	-59000.421703
FMO2-MP2: Total energy	-59174.08112

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(B:252:ALA)

Summations of interaction energy for fragment #1(B:252:ALA)

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.
-1.449	2.129	0.434	-1.895	-2.117	0.006

Interaction energy analysis for fragmet #1(B:252:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.025

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	B	254	PRO	0	0.019	0.018	3.802	-2.326	0.458	-0.022	-1.538	-1.224	0.009
4	B	255	CYS	0	-0.053	-0.015	6.645	0.508	0.508	0.000	0.000	0.000	0.000
5	B	256	ILE	0	0.060	0.006	8.306	-0.021	-0.021	0.000	0.000	0.000	0.000
6	B	257	LYS	1	0.819	0.891	9.179	0.561	0.561	0.000	0.000	0.000	0.000
7	B	258	ALA	0	-0.003	-0.001	13.500	0.067	0.067	0.000	0.000	0.000	0.000
8	B	259	ILE	0	-0.029	-0.010	16.836	-0.051	-0.051	0.000	0.000	0.000	0.000
9	B	260	SER	0	-0.027	0.027	19.443	0.039	0.039	0.000	0.000	0.000	0.000
10	B	261	PRO	0	0.084	0.017	22.507	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	262	SER	0	0.034	0.003	23.188	-0.017	-0.017	0.000	0.000	0.000	0.000
12	B	263	GLU	-1	-0.888	-0.945	24.357	-0.121	-0.121	0.000	0.000	0.000	0.000
13	B	264	GLY	0	-0.015	-0.002	27.656	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	265	TRP	0	0.053	0.034	29.650	0.006	0.006	0.000	0.000	0.000	0.000
15	B	266	THR	0	0.043	0.015	31.420	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	267	THR	0	0.031	0.031	32.920	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	268	GLY	0	-0.045	-0.012	30.016	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	269	GLY	0	-0.051	-0.034	29.432	0.009	0.009	0.000	0.000	0.000	0.000
19	B	270	ALA	0	-0.005	0.004	28.275	0.001	0.001	0.000	0.000	0.000	0.000
20	B	271	THR	0	-0.017	-0.023	24.444	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	272	VAL	0	-0.030	-0.007	20.911	0.011	0.011	0.000	0.000	0.000	0.000
22	B	273	ILE	0	-0.013	-0.011	18.410	-0.026	-0.026	0.000	0.000	0.000	0.000
23	B	274	ILE	0	-0.009	-0.006	14.418	0.019	0.019	0.000	0.000	0.000	0.000
24	B	275	ILE	0	0.042	0.013	14.197	-0.053	-0.053	0.000	0.000	0.000	0.000
25	B	276	GLY	0	0.034	0.005	10.940	0.047	0.047	0.000	0.000	0.000	0.000
26	B	277	ASP	-1	-0.858	-0.901	6.036	-0.576	-0.576	0.000	0.000	0.000	0.000
27	B	278	ASN	0	-0.028	-0.029	2.841	-0.678	0.116	0.456	-0.357	-0.893	-0.003
28	B	279	PHE	0	-0.017	0.009	5.949	-0.298	-0.298	0.000	0.000	0.000	0.000
29	B	280	PHE	0	0.010	-0.016	6.554	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	281	ASP	-1	-0.844	-0.925	10.605	-0.451	-0.451	0.000	0.000	0.000	0.000
31	B	282	GLY	0	0.000	0.003	13.290	-0.060	-0.060	0.000	0.000	0.000	0.000
32	B	283	LEU	0	-0.098	-0.034	10.306	0.014	0.014	0.000	0.000	0.000	0.000
33	B	284	GLN	0	0.000	-0.008	13.696	0.085	0.085	0.000	0.000	0.000	0.000
34	B	285	VAL	0	0.012	0.003	15.098	-0.077	-0.077	0.000	0.000	0.000	0.000
35	B	286	VAL	0	-0.021	-0.017	16.683	0.048	0.048	0.000	0.000	0.000	0.000
36	B	287	PHE	0	0.048	0.015	19.192	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	288	GLY	0	0.028	0.011	21.605	0.027	0.027	0.000	0.000	0.000	0.000
38	B	289	THR	0	-0.040	-0.029	21.776	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	290	MET	0	-0.036	-0.004	23.417	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	291	LEU	0	-0.008	0.006	18.692	-0.024	-0.024	0.000	0.000	0.000	0.000
41	B	292	VAL	0	0.002	0.011	20.529	0.029	0.029	0.000	0.000	0.000	0.000
42	B	293	TRP	0	0.016	-0.005	18.550	-0.035	-0.035	0.000	0.000	0.000	0.000
43	B	294	SER	0	-0.050	-0.034	16.330	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	295	GLU	-1	-0.774	-0.845	18.060	-0.316	-0.316	0.000	0.000	0.000	0.000
45	B	296	LEU	0	-0.002	-0.004	12.469	-0.032	-0.032	0.000	0.000	0.000	0.000
46	B	297	ILE	0	-0.029	0.001	16.403	0.047	0.047	0.000	0.000	0.000	0.000
47	B	298	THR	0	0.037	0.004	14.568	0.011	0.011	0.000	0.000	0.000	0.000
48	B	299	PRO	0	0.050	0.018	9.302	-0.024	-0.024	0.000	0.000	0.000	0.000
49	B	300	HIS	1	0.847	0.909	8.510	0.541	0.541	0.000	0.000	0.000	0.000
50	B	301	ALA	0	-0.021	-0.007	11.706	0.067	0.067	0.000	0.000	0.000	0.000
51	B	302	ILE	0	0.021	0.023	12.947	-0.023	-0.023	0.000	0.000	0.000	0.000
52	B	303	ARG	1	0.833	0.886	16.133	0.340	0.340	0.000	0.000	0.000	0.000
53	B	304	VAL	0	0.021	0.012	18.793	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	305	GLN	0	0.031	0.018	21.554	0.020	0.020	0.000	0.000	0.000	0.000
55	B	306	THR	0	-0.012	0.001	24.987	0.000	0.000	0.000	0.000	0.000	0.000
56	B	307	PRO	0	0.021	0.030	24.510	0.016	0.016	0.000	0.000	0.000	0.000
57	B	308	PRO	0	0.014	0.007	27.490	0.002	0.002	0.000	0.000	0.000	0.000
58	B	309	ARG	1	0.902	0.951	28.210	0.143	0.143	0.000	0.000	0.000	0.000
59	B	310	HIS	0	0.038	0.014	31.335	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	311	ILE	0	-0.007	0.002	32.025	0.008	0.008	0.000	0.000	0.000	0.000
61	B	312	PRO	0	0.036	0.013	32.055	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	313	GLY	0	0.007	0.011	30.746	0.007	0.007	0.000	0.000	0.000	0.000
63	B	314	VAL	0	-0.017	-0.005	24.678	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	315	VAL	0	-0.037	-0.010	23.245	0.006	0.006	0.000	0.000	0.000	0.000
65	B	316	GLU	-1	-0.820	-0.902	19.568	-0.187	-0.187	0.000	0.000	0.000	0.000
66	B	317	VAL	0	-0.035	-0.015	17.048	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	318	THR	0	-0.023	-0.018	14.827	-0.023	-0.023	0.000	0.000	0.000	0.000
68	B	319	LEU	0	0.041	0.031	10.403	-0.019	-0.019	0.000	0.000	0.000	0.000
69	B	320	SER	0	-0.013	-0.006	13.278	0.026	0.026	0.000	0.000	0.000	0.000
70	B	321	TYR	0	0.041	0.016	10.403	-0.030	-0.030	0.000	0.000	0.000	0.000
71	B	322	LYS	1	0.964	0.989	12.637	0.466	0.466	0.000	0.000	0.000	0.000
72	B	323	SER	0	0.026	0.012	15.112	0.025	0.025	0.000	0.000	0.000	0.000
73	B	324	LYS	1	0.935	1.000	8.972	0.600	0.600	0.000	0.000	0.000	0.000
74	B	325	GLN	0	0.000	0.000	13.075	-0.091	-0.091	0.000	0.000	0.000	0.000
75	B	326	PHE	0	-0.016	-0.036	6.909	-0.066	-0.066	0.000	0.000	0.000	0.000
76	B	327	CYS	0	0.025	0.010	10.319	0.007	0.007	0.000	0.000	0.000	0.000
77	B	328	LYS	1	1.006	1.001	11.665	0.220	0.220	0.000	0.000	0.000	0.000
78	B	329	GLY	0	-0.011	-0.003	13.139	0.041	0.041	0.000	0.000	0.000	0.000
79	B	330	ALA	0	-0.034	-0.012	11.532	0.040	0.040	0.000	0.000	0.000	0.000
80	B	331	PRO	0	-0.006	0.015	13.326	-0.070	-0.070	0.000	0.000	0.000	0.000
81	B	332	GLY	0	0.022	0.023	15.817	0.022	0.022	0.000	0.000	0.000	0.000
82	B	333	ARG	1	0.813	0.877	17.446	0.189	0.189	0.000	0.000	0.000	0.000
83	B	334	PHE	0	0.006	0.013	21.218	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	335	VAL	0	0.013	0.004	23.644	0.008	0.008	0.000	0.000	0.000	0.000
85	B	336	TYR	0	-0.058	-0.040	26.286	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	337	THR	0	0.006	-0.019	30.074	0.008	0.008	0.000	0.000	0.000	0.000
87	B	338	ALA	0	0.013	-0.001	33.569	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	339	LEU	0	-0.021	-0.010	36.914	0.001	0.001	0.000	0.000	0.000	0.000
89	B	340	ASN	0	-0.023	-0.018	38.437	0.006	0.006	0.000	0.000	0.000	0.000
90	B	341	GLU	-1	-0.852	-0.921	41.953	-0.068	-0.068	0.000	0.000	0.000	0.000
91	B	342	PRO	0	-0.026	-0.011	41.552	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	343	THR	0	0.025	0.010	38.102	0.001	0.001	0.000	0.000	0.000	0.000
93	B	344	ILE	0	0.053	0.014	40.850	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	345	ASP	-1	-0.860	-0.939	35.636	-0.115	-0.115	0.000	0.000	0.000	0.000
95	B	346	TYR	0	-0.037	-0.021	35.095	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	347	GLY	0	0.055	0.018	37.415	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	348	PHE	0	0.047	0.009	37.556	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	349	GLN	0	-0.026	-0.004	32.069	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	350	ARG	1	0.895	0.963	35.189	0.102	0.102	0.000	0.000	0.000	0.000
100	B	351	LEU	0	0.024	-0.001	37.471	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	352	GLN	0	-0.034	-0.018	33.505	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	353	LYS	1	0.928	0.978	33.541	0.138	0.138	0.000	0.000	0.000	0.000
103	B	354	VAL	0	-0.037	-0.031	35.640	0.000	0.000	0.000	0.000	0.000	0.000
104	B	355	ILE	0	-0.020	0.014	39.166	0.006	0.006	0.000	0.000	0.000	0.000
105	B	356	PRO	0	0.006	0.003	39.076	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	357	ARG	1	0.853	0.899	34.799	0.135	0.135	0.000	0.000	0.000	0.000
107	B	358	HIS	0	0.021	0.019	39.790	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	359	PRO	0	0.007	-0.013	39.700	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	360	GLY	0	0.007	0.010	38.118	0.004	0.004	0.000	0.000	0.000	0.000
110	B	361	ASP	-1	-0.748	-0.833	37.430	-0.101	-0.101	0.000	0.000	0.000	0.000
111	B	362	PRO	0	0.012	0.000	34.784	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	363	GLU	-1	-0.910	-0.938	27.670	-0.206	-0.206	0.000	0.000	0.000	0.000
113	B	364	ARG	1	0.921	0.953	30.160	0.164	0.164	0.000	0.000	0.000	0.000
114	B	365	LEU	0	-0.010	0.000	33.355	0.006	0.006	0.000	0.000	0.000	0.000
115	B	366	PRO	0	0.061	0.023	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	367	LYS	1	0.886	0.939	36.740	0.113	0.113	0.000	0.000	0.000	0.000
117	B	368	GLU	-1	-0.883	-0.940	40.400	-0.081	-0.081	0.000	0.000	0.000	0.000
118	B	369	VAL	0	0.038	0.015	41.321	0.003	0.003	0.000	0.000	0.000	0.000
119	B	370	LEU	0	-0.063	-0.019	37.851	0.002	0.002	0.000	0.000	0.000	0.000
120	B	371	LEU	0	0.020	0.003	42.376	0.002	0.002	0.000	0.000	0.000	0.000
121	B	372	LYS	1	0.838	0.915	45.498	0.072	0.072	0.000	0.000	0.000	0.000
122	B	373	ARG	1	0.804	0.871	40.338	0.097	0.097	0.000	0.000	0.000	0.000
123	B	374	ALA	0	-0.030	-0.018	44.945	0.002	0.002	0.000	0.000	0.000	0.000
124	B	375	ALA	0	0.014	0.009	46.732	0.002	0.002	0.000	0.000	0.000	0.000
125	B	376	ASP	-1	-0.779	-0.873	49.460	-0.067	-0.067	0.000	0.000	0.000	0.000
126	B	377	LEU	0	-0.037	-0.027	45.898	0.002	0.002	0.000	0.000	0.000	0.000
127	B	378	VAL	0	-0.022	-0.014	49.298	0.001	0.001	0.000	0.000	0.000	0.000
128	B	379	GLU	-1	-0.918	-0.946	51.869	-0.054	-0.054	0.000	0.000	0.000	0.000
129	B	380	ALA	0	-0.036	-0.029	52.907	0.002	0.002	0.000	0.000	0.000	0.000
130	B	381	LEU	0	-0.038	-0.018	52.114	0.001	0.001	0.000	0.000	0.000	0.000
131	B	382	TYR	0	-0.010	-0.028	54.912	0.002	0.002	0.000	0.000	0.000	0.000
132	B	383	GLY	0	-0.013	0.025	58.084	0.002	0.002	0.000	0.000	0.000	0.000
133	B	384	MET	0	-0.037	-0.010	52.890	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	385	PRO	0	0.026	0.008	58.595	0.001	0.001	0.000	0.000	0.000	0.000
135	B	386	HIS	0	-0.007	0.004	60.437	0.001	0.001	0.000	0.000	0.000	0.000
136	B	387	ASN	0	-0.020	-0.035	59.860	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	388	ASN	0	-0.035	-0.025	54.813	0.000	0.000	0.000	0.000	0.000	0.000
138	B	389	GLN	0	0.036	0.023	55.073	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	390	GLU	-1	-0.832	-0.905	55.635	-0.048	-0.048	0.000	0.000	0.000	0.000
140	B	391	ILE	0	-0.032	-0.010	52.187	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	392	ILE	0	-0.024	-0.011	49.993	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	393	LEU	0	0.038	0.012	50.858	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	394	LYS	1	0.829	0.905	50.562	0.062	0.062	0.000	0.000	0.000	0.000
144	B	395	ARG	1	0.938	0.963	47.487	0.070	0.070	0.000	0.000	0.000	0.000
145	B	396	ALA	0	-0.026	-0.015	47.258	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	397	ALA	0	0.018	0.008	47.577	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	398	ASP	-1	-0.751	-0.843	46.897	-0.068	-0.068	0.000	0.000	0.000	0.000
148	B	399	ILE	0	-0.089	-0.063	42.194	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	400	ALA	0	-0.044	-0.029	43.444	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	401	GLU	-1	-0.925	-0.959	44.875	-0.066	-0.066	0.000	0.000	0.000	0.000
151	B	402	ALA	0	-0.023	-0.001	41.756	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	403	LEU	0	-0.122	-0.060	38.311	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	404	TYR	0	-0.021	-0.007	40.388	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	405	SER	0	0.015	0.020	42.816	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:252:ALA)