FMO DATABASE

FMODB ID: 9GJ42

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1308769.562565
FMO2-HF: Nuclear repulsion	1249768.76191
FMO2-HF: Total energy	-59000.800655
FMO2-MP2: Total energy	-59174.449473

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.
-0.649	2.281	1.658	-2.008	-2.58	0.002

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 : 0.054 / q_NPA : 0.030

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	-0.001	0.013	3.877	-1.650	0.711	-0.012	-1.314	-1.035	0.007
4	B	255	CYS	0	-0.066	-0.019	6.080	0.417	0.417	0.000	0.000	0.000	0.000
5	B	256	ILE	0	0.049	0.001	7.970	-0.013	-0.013	0.000	0.000	0.000	0.000
6	B	257	LYS	1	0.812	0.890	8.350	0.402	0.402	0.000	0.000	0.000	0.000
7	B	258	ALA	0	0.001	0.005	13.212	0.058	0.058	0.000	0.000	0.000	0.000
8	B	259	ILE	0	-0.018	-0.011	16.267	-0.055	-0.055	0.000	0.000	0.000	0.000
9	B	260	SER	0	-0.022	0.014	19.038	0.036	0.036	0.000	0.000	0.000	0.000
10	B	261	PRO	0	0.082	0.020	22.231	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	262	SER	0	0.030	0.013	23.065	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	263	GLU	-1	-0.892	-0.920	24.017	-0.111	-0.111	0.000	0.000	0.000	0.000
13	B	264	GLY	0	-0.004	-0.008	27.331	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	265	TRP	0	0.030	0.028	29.477	0.004	0.004	0.000	0.000	0.000	0.000
15	B	266	THR	0	0.028	0.011	31.342	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	267	THR	0	0.019	0.014	32.941	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	268	GLY	0	-0.003	0.005	29.951	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	269	GLY	0	-0.070	-0.035	29.317	0.009	0.009	0.000	0.000	0.000	0.000
19	B	270	ALA	0	0.015	0.019	28.450	0.001	0.001	0.000	0.000	0.000	0.000
20	B	271	THR	0	-0.022	-0.025	24.466	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	272	VAL	0	-0.035	-0.005	20.810	0.012	0.012	0.000	0.000	0.000	0.000
22	B	273	ILE	0	-0.012	-0.009	18.212	-0.024	-0.024	0.000	0.000	0.000	0.000
23	B	274	ILE	0	-0.016	-0.004	14.040	0.020	0.020	0.000	0.000	0.000	0.000
24	B	275	ILE	0	0.039	0.009	13.860	-0.033	-0.033	0.000	0.000	0.000	0.000
25	B	276	GLY	0	0.048	0.011	10.414	0.037	0.037	0.000	0.000	0.000	0.000
26	B	277	ASP	-1	-0.854	-0.901	5.595	-0.346	-0.346	0.000	0.000	0.000	0.000
27	B	278	ASN	0	-0.017	-0.028	2.673	-0.687	-0.118	1.670	-0.694	-1.545	-0.005
28	B	279	PHE	0	-0.036	0.003	5.449	-0.258	-0.258	0.000	0.000	0.000	0.000
29	B	280	PHE	0	0.027	-0.007	7.013	0.005	0.005	0.000	0.000	0.000	0.000
30	B	281	ASP	-1	-0.814	-0.906	10.722	-0.460	-0.460	0.000	0.000	0.000	0.000
31	B	282	GLY	0	-0.029	-0.020	13.789	-0.058	-0.058	0.000	0.000	0.000	0.000
32	B	283	LEU	0	-0.079	-0.026	10.542	0.014	0.014	0.000	0.000	0.000	0.000
33	B	284	GLN	0	0.013	0.019	14.114	0.078	0.078	0.000	0.000	0.000	0.000
34	B	285	VAL	0	0.020	0.009	14.972	-0.088	-0.088	0.000	0.000	0.000	0.000
35	B	286	VAL	0	-0.020	-0.007	16.959	0.040	0.040	0.000	0.000	0.000	0.000
36	B	287	PHE	0	0.065	0.025	19.202	0.001	0.001	0.000	0.000	0.000	0.000
37	B	288	GLY	0	0.032	0.020	21.219	0.025	0.025	0.000	0.000	0.000	0.000
38	B	289	THR	0	-0.060	-0.045	21.821	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	290	MET	0	-0.036	-0.005	23.335	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	291	LEU	0	-0.007	0.000	19.323	-0.021	-0.021	0.000	0.000	0.000	0.000
41	B	292	VAL	0	0.001	0.009	20.501	0.029	0.029	0.000	0.000	0.000	0.000
42	B	293	TRP	0	0.000	-0.009	18.851	-0.038	-0.038	0.000	0.000	0.000	0.000
43	B	294	SER	0	-0.063	-0.045	16.353	0.006	0.006	0.000	0.000	0.000	0.000
44	B	295	GLU	-1	-0.772	-0.845	18.729	-0.299	-0.299	0.000	0.000	0.000	0.000
45	B	296	LEU	0	-0.017	-0.015	12.078	-0.017	-0.017	0.000	0.000	0.000	0.000
46	B	297	ILE	0	-0.007	0.010	16.029	0.047	0.047	0.000	0.000	0.000	0.000
47	B	298	THR	0	0.033	0.000	13.747	0.017	0.017	0.000	0.000	0.000	0.000
48	B	299	PRO	0	0.045	0.011	8.666	-0.024	-0.024	0.000	0.000	0.000	0.000
49	B	300	HIS	1	0.833	0.906	7.859	0.423	0.423	0.000	0.000	0.000	0.000
50	B	301	ALA	0	-0.010	0.002	11.026	0.070	0.070	0.000	0.000	0.000	0.000
51	B	302	ILE	0	0.018	0.019	12.836	-0.032	-0.032	0.000	0.000	0.000	0.000
52	B	303	ARG	1	0.850	0.896	16.020	0.321	0.321	0.000	0.000	0.000	0.000
53	B	304	VAL	0	0.034	0.009	18.772	-0.031	-0.031	0.000	0.000	0.000	0.000
54	B	305	GLN	0	0.024	0.018	21.552	0.023	0.023	0.000	0.000	0.000	0.000
55	B	306	THR	0	-0.016	-0.014	24.721	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	307	PRO	0	0.012	0.021	24.330	0.015	0.015	0.000	0.000	0.000	0.000
57	B	308	PRO	0	0.013	0.001	27.340	0.003	0.003	0.000	0.000	0.000	0.000
58	B	309	ARG	1	0.865	0.934	28.067	0.134	0.134	0.000	0.000	0.000	0.000
59	B	310	HIS	0	0.030	0.012	31.215	0.000	0.000	0.000	0.000	0.000	0.000
60	B	311	ILE	0	0.005	0.011	31.586	0.008	0.008	0.000	0.000	0.000	0.000
61	B	312	PRO	0	0.052	0.017	32.045	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	313	GLY	0	-0.009	0.003	30.700	0.003	0.003	0.000	0.000	0.000	0.000
63	B	314	VAL	0	-0.019	-0.012	24.536	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	315	VAL	0	-0.044	-0.013	22.821	0.004	0.004	0.000	0.000	0.000	0.000
65	B	316	GLU	-1	-0.813	-0.897	19.350	-0.174	-0.174	0.000	0.000	0.000	0.000
66	B	317	VAL	0	-0.016	-0.005	16.837	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	318	THR	0	-0.034	-0.022	14.522	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	319	LEU	0	0.041	0.019	10.132	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	320	SER	0	-0.043	-0.039	13.508	0.020	0.020	0.000	0.000	0.000	0.000
70	B	321	TYR	0	0.051	0.018	11.108	-0.032	-0.032	0.000	0.000	0.000	0.000
71	B	322	LYS	1	0.941	0.973	13.522	0.516	0.516	0.000	0.000	0.000	0.000
72	B	323	SER	0	0.049	0.028	15.788	0.031	0.031	0.000	0.000	0.000	0.000
73	B	324	LYS	1	0.893	0.974	9.321	0.744	0.744	0.000	0.000	0.000	0.000
74	B	325	GLN	0	0.040	0.028	13.407	-0.086	-0.086	0.000	0.000	0.000	0.000
75	B	326	PHE	0	0.010	-0.009	7.266	-0.101	-0.101	0.000	0.000	0.000	0.000
76	B	327	CYS	0	0.065	0.027	9.998	0.046	0.046	0.000	0.000	0.000	0.000
77	B	328	LYS	1	1.021	1.022	11.508	0.250	0.250	0.000	0.000	0.000	0.000
78	B	329	GLY	0	-0.096	-0.056	13.660	0.050	0.050	0.000	0.000	0.000	0.000
79	B	330	ALA	0	-0.021	0.000	11.407	0.049	0.049	0.000	0.000	0.000	0.000
80	B	331	PRO	0	-0.025	0.004	12.924	-0.066	-0.066	0.000	0.000	0.000	0.000
81	B	332	GLY	0	0.034	0.030	15.375	0.027	0.027	0.000	0.000	0.000	0.000
82	B	333	ARG	1	0.802	0.862	16.694	0.171	0.171	0.000	0.000	0.000	0.000
83	B	334	PHE	0	0.005	0.014	20.543	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	335	VAL	0	0.011	0.004	23.300	0.008	0.008	0.000	0.000	0.000	0.000
85	B	336	TYR	0	-0.025	-0.020	25.843	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	337	THR	0	0.014	-0.033	29.868	0.009	0.009	0.000	0.000	0.000	0.000
87	B	338	ALA	0	0.010	-0.002	33.269	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	339	LEU	0	-0.020	0.002	36.684	0.002	0.002	0.000	0.000	0.000	0.000
89	B	340	ASN	0	-0.027	-0.014	38.130	0.006	0.006	0.000	0.000	0.000	0.000
90	B	341	GLU	-1	-0.832	-0.913	41.713	-0.063	-0.063	0.000	0.000	0.000	0.000
91	B	342	PRO	0	-0.035	-0.017	40.916	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	343	THR	0	0.020	0.008	37.477	0.001	0.001	0.000	0.000	0.000	0.000
93	B	344	ILE	0	0.061	0.023	40.285	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	345	ASP	-1	-0.813	-0.904	35.416	-0.107	-0.107	0.000	0.000	0.000	0.000
95	B	346	TYR	0	-0.002	0.017	34.411	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	347	GLY	0	0.056	0.027	36.918	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	348	PHE	0	0.033	-0.009	37.299	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	349	GLN	0	-0.019	-0.007	31.979	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	350	ARG	1	0.879	0.956	34.961	0.098	0.098	0.000	0.000	0.000	0.000
100	B	351	LEU	0	0.021	0.005	37.373	0.000	0.000	0.000	0.000	0.000	0.000
101	B	352	GLN	0	-0.010	-0.012	33.313	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	353	LYS	1	0.926	0.973	33.020	0.138	0.138	0.000	0.000	0.000	0.000
103	B	354	VAL	0	-0.052	-0.033	35.474	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	355	ILE	0	-0.014	0.013	39.139	0.005	0.005	0.000	0.000	0.000	0.000
105	B	356	PRO	0	-0.002	-0.001	39.555	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	357	ARG	1	0.862	0.910	34.980	0.133	0.133	0.000	0.000	0.000	0.000
107	B	358	HIS	0	0.010	0.015	40.114	0.000	0.000	0.000	0.000	0.000	0.000
108	B	359	PRO	0	-0.004	-0.026	40.125	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	360	GLY	0	0.030	0.021	38.940	0.005	0.005	0.000	0.000	0.000	0.000
110	B	361	ASP	-1	-0.753	-0.832	37.548	-0.103	-0.103	0.000	0.000	0.000	0.000
111	B	362	PRO	0	0.034	0.011	34.890	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	363	GLU	-1	-0.936	-0.952	27.719	-0.204	-0.204	0.000	0.000	0.000	0.000
113	B	364	ARG	1	0.921	0.961	29.478	0.160	0.160	0.000	0.000	0.000	0.000
114	B	365	LEU	0	-0.009	-0.003	33.111	0.005	0.005	0.000	0.000	0.000	0.000
115	B	366	PRO	0	0.051	0.024	36.660	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	367	LYS	1	0.830	0.899	36.721	0.102	0.102	0.000	0.000	0.000	0.000
117	B	368	GLU	-1	-0.824	-0.927	40.202	-0.083	-0.083	0.000	0.000	0.000	0.000
118	B	369	VAL	0	0.000	0.003	40.962	0.003	0.003	0.000	0.000	0.000	0.000
119	B	370	LEU	0	-0.044	-0.013	37.484	0.001	0.001	0.000	0.000	0.000	0.000
120	B	371	LEU	0	0.014	0.005	41.991	0.002	0.002	0.000	0.000	0.000	0.000
121	B	372	LYS	1	0.846	0.910	45.233	0.070	0.070	0.000	0.000	0.000	0.000
122	B	373	ARG	1	0.779	0.863	40.420	0.096	0.096	0.000	0.000	0.000	0.000
123	B	374	ALA	0	-0.005	-0.008	44.881	0.001	0.001	0.000	0.000	0.000	0.000
124	B	375	ALA	0	0.014	0.011	46.651	0.002	0.002	0.000	0.000	0.000	0.000
125	B	376	ASP	-1	-0.794	-0.878	49.167	-0.066	-0.066	0.000	0.000	0.000	0.000
126	B	377	LEU	0	-0.034	-0.025	45.883	0.001	0.001	0.000	0.000	0.000	0.000
127	B	378	VAL	0	-0.022	-0.004	49.360	0.001	0.001	0.000	0.000	0.000	0.000
128	B	379	GLU	-1	-0.919	-0.966	51.859	-0.053	-0.053	0.000	0.000	0.000	0.000
129	B	380	ALA	0	-0.020	-0.012	52.803	0.002	0.002	0.000	0.000	0.000	0.000
130	B	381	LEU	0	-0.031	-0.016	51.882	0.001	0.001	0.000	0.000	0.000	0.000
131	B	382	TYR	0	0.010	-0.007	54.661	0.002	0.002	0.000	0.000	0.000	0.000
132	B	383	GLY	0	-0.009	0.019	57.739	0.002	0.002	0.000	0.000	0.000	0.000
133	B	384	MET	0	-0.060	-0.017	52.707	0.000	0.000	0.000	0.000	0.000	0.000
134	B	385	PRO	0	0.012	-0.002	58.869	0.001	0.001	0.000	0.000	0.000	0.000
135	B	386	HIS	0	-0.002	0.006	61.001	0.001	0.001	0.000	0.000	0.000	0.000
136	B	387	ASN	0	0.000	-0.015	59.719	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	388	ASN	0	-0.021	-0.027	55.271	0.000	0.000	0.000	0.000	0.000	0.000
138	B	389	GLN	0	0.001	-0.002	55.069	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	390	GLU	-1	-0.831	-0.897	55.509	-0.048	-0.048	0.000	0.000	0.000	0.000
140	B	391	ILE	0	-0.041	-0.015	52.497	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	392	ILE	0	-0.034	-0.021	49.885	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	393	LEU	0	0.035	0.012	50.791	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	394	LYS	1	0.821	0.892	50.712	0.062	0.062	0.000	0.000	0.000	0.000
144	B	395	ARG	1	0.944	0.969	47.812	0.071	0.071	0.000	0.000	0.000	0.000
145	B	396	ALA	0	-0.015	-0.010	47.383	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	397	ALA	0	0.016	0.013	47.499	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	398	ASP	-1	-0.769	-0.855	46.678	-0.069	-0.069	0.000	0.000	0.000	0.000
148	B	399	ILE	0	-0.067	-0.047	42.275	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	400	ALA	0	-0.029	-0.011	43.058	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	401	GLU	-1	-0.902	-0.959	44.185	-0.066	-0.066	0.000	0.000	0.000	0.000
151	B	402	ALA	0	-0.035	-0.014	41.487	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	403	LEU	0	-0.119	-0.064	37.900	-0.008	-0.008	0.000	0.000	0.000	0.000
153	B	404	TYR	0	-0.029	-0.014	39.975	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	405	SER	0	-0.023	-0.006	42.443	0.004	0.004	0.000	0.000	0.000	0.000

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