FMO DATABASE

FMODB ID: 142RZ

Calculation Name: 3N50-A-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	136
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1017021.334309
FMO2-HF: Nuclear repulsion	965442.539887
FMO2-HF: Total energy	-51578.794422
FMO2-MP2: Total energy	-51730.198598

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:250:ACE )

Summations of interaction energy for fragment #1(A:250:ACE )

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.
1.091	2.127	0.018	-0.434	-0.62	0

Interaction energy analysis for fragmet #1(A:250:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.020

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].
3	A	252	ALA	0	-0.008	0.024	3.809	1.100	1.859	-0.007	-0.329	-0.422
4	A	253	THR	0	-0.052	-0.040	3.607	0.306	0.583	0.025	-0.105	-0.198
5	A	254	PRO	0	-0.018	-0.008	6.133	0.090	0.090	0.000	0.000	0.000
6	A	255	CYS	0	-0.045	-0.043	9.022	0.136	0.136	0.000	0.000	0.000
7	A	256	ILE	0	0.054	0.007	10.964	-0.069	-0.069	0.000	0.000	0.000
8	A	257	LYS	1	0.893	0.947	12.484	0.023	0.023	0.000	0.000	0.000
9	A	258	ALA	0	-0.001	-0.005	16.110	0.004	0.004	0.000	0.000	0.000
10	A	259	ILE	0	-0.018	0.006	19.624	-0.004	-0.004	0.000	0.000	0.000
11	A	260	SER	0	-0.012	0.017	22.267	0.001	0.001	0.000	0.000	0.000
12	A	261	PRO	0	0.070	0.023	25.660	-0.005	-0.005	0.000	0.000	0.000
13	A	262	SER	0	0.043	0.013	25.319	0.002	0.002	0.000	0.000	0.000
14	A	263	GLU	-1	-0.964	-0.975	26.667	0.053	0.053	0.000	0.000	0.000
15	A	264	GLY	0	0.021	0.000	29.952	-0.005	-0.005	0.000	0.000	0.000
16	A	265	TRP	0	0.052	0.029	32.270	0.004	0.004	0.000	0.000	0.000
17	A	266	THR	0	-0.039	-0.023	34.056	0.000	0.000	0.000	0.000	0.000
18	A	267	THR	0	0.013	0.000	35.114	0.001	0.001	0.000	0.000	0.000
19	A	268	GLY	0	-0.026	0.000	33.046	-0.001	-0.001	0.000	0.000	0.000
20	A	269	GLY	0	0.030	0.017	32.510	-0.003	-0.003	0.000	0.000	0.000
21	A	270	ALA	0	-0.048	-0.017	31.048	-0.003	-0.003	0.000	0.000	0.000
22	A	271	THR	0	0.010	0.003	28.831	0.001	0.001	0.000	0.000	0.000
23	A	272	VAL	0	-0.019	-0.010	24.236	0.001	0.001	0.000	0.000	0.000
24	A	273	ILE	0	-0.030	-0.011	22.715	-0.004	-0.004	0.000	0.000	0.000
25	A	274	ILE	0	-0.011	-0.016	17.916	0.010	0.010	0.000	0.000	0.000
26	A	275	ILE	0	0.037	0.016	18.488	-0.017	-0.017	0.000	0.000	0.000
27	A	276	GLY	0	0.007	-0.011	14.720	0.031	0.031	0.000	0.000	0.000
28	A	277	ASP	-1	-0.897	-0.935	11.134	-0.142	-0.142	0.000	0.000	0.000
29	A	278	ASN	0	-0.025	-0.017	8.509	-0.024	-0.024	0.000	0.000	0.000
30	A	279	PHE	0	-0.040	-0.010	11.918	0.014	0.014	0.000	0.000	0.000
31	A	280	PHE	0	0.013	-0.015	11.313	-0.029	-0.029	0.000	0.000	0.000
32	A	281	ASP	-1	-0.818	-0.909	16.370	-0.051	-0.051	0.000	0.000	0.000
33	A	282	GLY	0	-0.045	-0.021	18.263	-0.009	-0.009	0.000	0.000	0.000
34	A	283	LEU	0	-0.107	-0.033	13.342	0.021	0.021	0.000	0.000	0.000
35	A	284	GLN	0	0.009	0.004	16.546	0.001	0.001	0.000	0.000	0.000
36	A	285	VAL	0	0.020	0.009	17.091	0.022	0.022	0.000	0.000	0.000
37	A	286	VAL	0	-0.019	-0.007	18.353	-0.007	-0.007	0.000	0.000	0.000
38	A	287	PHE	0	0.028	0.008	20.348	0.011	0.011	0.000	0.000	0.000
39	A	288	GLY	0	-0.003	-0.002	21.932	-0.008	-0.008	0.000	0.000	0.000
40	A	289	THR	0	-0.030	-0.031	21.418	0.013	0.013	0.000	0.000	0.000
41	A	290	MET	0	-0.014	0.009	23.227	-0.005	-0.005	0.000	0.000	0.000
42	A	291	LEU	0	0.025	0.007	20.447	0.007	0.007	0.000	0.000	0.000
43	A	292	VAL	0	-0.045	-0.014	23.011	-0.006	-0.006	0.000	0.000	0.000
44	A	293	TRP	0	0.006	0.009	24.060	0.001	0.001	0.000	0.000	0.000
45	A	294	SER	0	-0.021	-0.027	21.756	0.004	0.004	0.000	0.000	0.000
46	A	295	GLU	-1	-0.844	-0.932	23.372	-0.024	-0.024	0.000	0.000	0.000
47	A	296	LEU	0	-0.016	0.003	18.180	0.003	0.003	0.000	0.000	0.000
48	A	297	ILE	0	-0.046	-0.008	21.863	0.000	0.000	0.000	0.000	0.000
49	A	298	THR	0	0.045	0.008	20.738	-0.011	-0.011	0.000	0.000	0.000
50	A	299	PRO	0	0.031	0.006	16.277	0.011	0.011	0.000	0.000	0.000
51	A	300	HIS	1	0.846	0.913	14.762	0.129	0.129	0.000	0.000	0.000
52	A	301	ALA	0	0.013	0.017	17.625	0.021	0.021	0.000	0.000	0.000
53	A	302	ILE	0	0.031	0.020	17.003	-0.009	-0.009	0.000	0.000	0.000
54	A	303	ARG	1	0.946	0.984	21.094	0.025	0.025	0.000	0.000	0.000
55	A	304	VAL	0	0.020	0.003	22.368	0.001	0.001	0.000	0.000	0.000
56	A	305	GLN	0	-0.007	-0.006	25.261	-0.001	-0.001	0.000	0.000	0.000
57	A	306	THR	0	-0.090	-0.034	27.612	0.003	0.003	0.000	0.000	0.000
58	A	307	PRO	0	0.058	0.032	27.510	-0.005	-0.005	0.000	0.000	0.000
59	A	308	PRO	0	0.033	0.023	30.463	0.003	0.003	0.000	0.000	0.000
60	A	309	ARG	1	0.889	0.953	27.842	-0.072	-0.072	0.000	0.000	0.000
61	A	310	HIS	0	0.034	0.011	33.174	-0.001	-0.001	0.000	0.000	0.000
62	A	311	ILE	0	-0.024	-0.015	33.622	-0.002	-0.002	0.000	0.000	0.000
63	A	312	PRO	0	-0.003	-0.001	32.838	0.003	0.003	0.000	0.000	0.000
64	A	313	GLY	0	0.030	0.016	30.941	0.003	0.003	0.000	0.000	0.000
65	A	314	VAL	0	-0.039	-0.021	24.755	-0.002	-0.002	0.000	0.000	0.000
66	A	315	VAL	0	-0.038	-0.005	23.775	0.004	0.004	0.000	0.000	0.000
67	A	316	GLU	-1	-0.912	-0.967	19.389	0.201	0.201	0.000	0.000	0.000
68	A	317	VAL	0	-0.026	-0.019	18.917	-0.007	-0.007	0.000	0.000	0.000
69	A	318	THR	0	-0.038	-0.019	15.069	0.023	0.023	0.000	0.000	0.000
70	A	319	LEU	0	0.069	0.031	12.490	-0.033	-0.033	0.000	0.000	0.000
71	A	320	SER	0	-0.067	-0.024	13.733	0.045	0.045	0.000	0.000	0.000
72	A	321	TYR	0	0.067	0.021	13.014	-0.041	-0.041	0.000	0.000	0.000
73	A	322	LYS	1	0.986	0.993	13.971	0.076	0.076	0.000	0.000	0.000
74	A	323	SER	0	0.026	0.030	15.598	0.007	0.007	0.000	0.000	0.000
75	A	324	LYS	1	0.947	0.975	7.394	-0.204	-0.204	0.000	0.000	0.000
76	A	325	GLN	0	0.013	-0.008	12.037	-0.004	-0.004	0.000	0.000	0.000
77	A	326	PHE	0	0.005	-0.007	7.640	0.079	0.079	0.000	0.000	0.000
78	A	327	CYS	0	-0.012	0.004	9.839	-0.079	-0.079	0.000	0.000	0.000
79	A	328	LYS	1	0.978	0.994	11.743	-0.290	-0.290	0.000	0.000	0.000
80	A	329	GLY	0	-0.027	0.004	11.473	-0.021	-0.021	0.000	0.000	0.000
81	A	330	ALA	0	0.004	0.000	12.156	-0.052	-0.052	0.000	0.000	0.000
82	A	331	PRO	0	-0.006	0.018	13.808	-0.015	-0.015	0.000	0.000	0.000
83	A	332	GLY	0	0.027	0.024	16.066	-0.019	-0.019	0.000	0.000	0.000
84	A	333	ARG	1	0.943	0.965	18.610	-0.100	-0.100	0.000	0.000	0.000
85	A	334	PHE	0	0.019	0.018	22.095	-0.010	-0.010	0.000	0.000	0.000
86	A	335	VAL	0	-0.013	-0.021	25.168	0.006	0.006	0.000	0.000	0.000
87	A	336	TYR	0	-0.013	-0.020	27.865	-0.004	-0.004	0.000	0.000	0.000
88	A	337	THR	0	0.058	0.033	31.445	0.001	0.001	0.000	0.000	0.000
89	A	338	ALA	0	0.005	-0.002	34.967	-0.003	-0.003	0.000	0.000	0.000
90	A	339	LEU	0	-0.036	-0.030	38.293	0.000	0.000	0.000	0.000	0.000
91	A	340	ASN	0	0.018	-0.001	41.248	-0.003	-0.003	0.000	0.000	0.000
92	A	341	GLU	-1	-0.858	-0.920	36.603	0.049	0.049	0.000	0.000	0.000
93	A	342	PRO	0	0.050	0.024	41.436	-0.002	-0.002	0.000	0.000	0.000
94	A	343	THR	0	0.014	-0.001	40.196	-0.002	-0.002	0.000	0.000	0.000
95	A	344	ILE	0	0.013	0.011	39.294	-0.002	-0.002	0.000	0.000	0.000
96	A	345	ASP	-1	-0.934	-0.975	43.245	0.024	0.024	0.000	0.000	0.000
97	A	346	TYR	0	0.004	-0.001	46.396	-0.002	-0.002	0.000	0.000	0.000
98	A	347	GLY	0	0.010	-0.002	46.704	-0.002	-0.002	0.000	0.000	0.000
99	A	348	PHE	0	0.027	0.001	43.933	-0.002	-0.002	0.000	0.000	0.000
100	A	349	GLN	0	0.006	0.005	49.039	-0.001	-0.001	0.000	0.000	0.000
101	A	350	ARG	1	0.903	0.957	50.137	-0.024	-0.024	0.000	0.000	0.000
102	A	351	LEU	0	0.046	0.015	48.729	-0.001	-0.001	0.000	0.000	0.000
103	A	352	GLN	0	-0.017	-0.002	52.795	-0.002	-0.002	0.000	0.000	0.000
104	A	353	LYS	1	0.909	0.956	54.763	-0.019	-0.019	0.000	0.000	0.000
105	A	354	VAL	0	-0.024	-0.004	55.243	-0.001	-0.001	0.000	0.000	0.000
106	A	355	ILE	0	-0.031	0.001	53.327	-0.001	-0.001	0.000	0.000	0.000
107	A	356	PRO	0	0.006	0.004	57.064	0.000	0.000	0.000	0.000	0.000
108	A	357	ARG	1	0.839	0.901	59.446	-0.012	-0.012	0.000	0.000	0.000
109	A	358	HIS	0	-0.030	-0.020	58.920	0.000	0.000	0.000	0.000	0.000
110	A	359	PRO	0	-0.008	-0.023	63.222	0.000	0.000	0.000	0.000	0.000
111	A	360	GLY	0	0.025	0.026	64.160	0.000	0.000	0.000	0.000	0.000
112	A	361	ASP	-1	-0.783	-0.887	60.174	0.011	0.011	0.000	0.000	0.000
113	A	362	PRO	0	0.012	0.009	57.587	0.000	0.000	0.000	0.000	0.000
114	A	363	GLU	-1	-0.832	-0.904	60.475	0.012	0.012	0.000	0.000	0.000
115	A	364	ARG	1	0.862	0.933	52.482	-0.018	-0.018	0.000	0.000	0.000
116	A	365	LEU	0	-0.011	-0.015	54.868	0.000	0.000	0.000	0.000	0.000
117	A	366	PRO	0	0.045	0.023	51.488	0.001	0.001	0.000	0.000	0.000
118	A	367	LYS	1	0.990	0.988	45.937	-0.023	-0.023	0.000	0.000	0.000
119	A	368	GLU	-1	-0.870	-0.945	46.877	0.016	0.016	0.000	0.000	0.000
120	A	369	VAL	0	0.007	0.002	48.454	-0.001	-0.001	0.000	0.000	0.000
121	A	370	LEU	0	-0.056	-0.016	50.107	0.000	0.000	0.000	0.000	0.000
122	A	371	LEU	0	0.010	-0.001	44.399	0.000	0.000	0.000	0.000	0.000
123	A	372	LYS	1	0.954	0.989	48.361	-0.010	-0.010	0.000	0.000	0.000
124	A	373	ARG	1	0.841	0.928	50.007	-0.011	-0.011	0.000	0.000	0.000
125	A	374	ALA	0	0.011	0.011	49.504	0.000	0.000	0.000	0.000	0.000
126	A	375	ALA	0	-0.001	-0.001	47.516	0.000	0.000	0.000	0.000	0.000
127	A	376	ASP	-1	-0.849	-0.925	49.313	0.010	0.010	0.000	0.000	0.000
128	A	377	LEU	0	-0.058	-0.040	52.407	-0.001	-0.001	0.000	0.000	0.000
129	A	378	VAL	0	-0.033	-0.018	48.611	0.000	0.000	0.000	0.000	0.000
130	A	379	GLU	-1	-0.947	-0.974	48.961	0.009	0.009	0.000	0.000	0.000
131	A	380	ALA	0	-0.002	-0.006	51.307	-0.001	-0.001	0.000	0.000	0.000
132	A	381	LEU	0	-0.097	-0.034	53.550	0.000	0.000	0.000	0.000	0.000
133	A	382	TYR	0	-0.002	0.004	47.430	0.001	0.001	0.000	0.000	0.000
134	A	383	GLY	0	-0.062	-0.026	53.949	-0.001	-0.001	0.000	0.000	0.000
135	A	384	MET	0	-0.026	-0.011	56.303	0.000	0.000	0.000	0.000	0.000
136	A	385	NME	0	-0.016	0.003	56.396	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:250:ACE )