FMO DATABASE

FMODB ID: 2NR3R

Calculation Name: 1S21-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S21

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K2L5

Base Structure: X-ray

Registration Date: 2023-09-23

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1555401.982374
FMO2-HF: Nuclear repulsion	1490808.904241
FMO2-HF: Total energy	-64593.078133
FMO2-MP2: Total energy	-64781.80793

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:29:PRO)

Summations of interaction energy for fragment #1(A:29:PRO)

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.
-22.318	-14.045	6.112	-6.253	-8.13	-0.041

Interaction energy analysis for fragmet #1(A:29:PRO)

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 : -0.042

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	31	ARG	1	0.874	0.948	3.372	-8.560	-4.227	-0.020	-2.101	-2.213	0.001
4	A	32	PHE	0	-0.008	-0.008	5.350	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	33	VAL	0	0.061	0.043	7.053	-0.314	-0.314	0.000	0.000	0.000	0.000
6	A	34	GLY	0	-0.022	-0.012	8.975	0.227	0.227	0.000	0.000	0.000	0.000
7	A	35	GLN	0	-0.033	-0.024	10.241	0.114	0.114	0.000	0.000	0.000	0.000
8	A	36	TYR	0	-0.072	-0.028	6.332	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	37	THR	0	-0.018	-0.026	12.760	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.041	0.007	15.931	0.009	0.009	0.000	0.000	0.000	0.000
11	A	39	THR	0	0.000	-0.013	17.813	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	40	SER	0	0.032	0.023	20.515	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	41	ILE	0	0.077	0.047	20.888	0.015	0.015	0.000	0.000	0.000	0.000
14	A	42	HIS	0	-0.034	-0.017	22.071	0.024	0.024	0.000	0.000	0.000	0.000
15	A	43	GLN	0	-0.015	-0.005	20.644	0.000	0.000	0.000	0.000	0.000	0.000
16	A	44	LEU	0	0.000	0.024	16.481	0.024	0.024	0.000	0.000	0.000	0.000
17	A	45	SER	0	0.025	0.011	19.398	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	46	SER	0	0.025	-0.022	21.395	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.920	-0.951	19.533	0.072	0.072	0.000	0.000	0.000	0.000
20	A	48	GLU	-1	-0.749	-0.860	15.515	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	49	ARG	1	0.847	0.935	18.819	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.835	-0.914	21.532	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	51	ASN	0	0.014	0.009	17.071	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	52	PHE	0	-0.041	-0.033	16.803	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	53	LEU	0	-0.047	-0.026	19.623	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.828	-0.911	21.817	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	55	ALA	0	-0.061	-0.012	18.325	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	56	HIS	0	-0.064	-0.052	16.813	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	57	ASP	-1	-0.866	-0.946	22.053	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	58	PRO	0	-0.034	-0.015	25.689	0.001	0.001	0.000	0.000	0.000	0.000
31	A	59	MET	0	-0.031	-0.010	27.833	0.003	0.003	0.000	0.000	0.000	0.000
32	A	60	ARG	1	0.790	0.879	25.744	0.096	0.096	0.000	0.000	0.000	0.000
33	A	61	VAL	0	-0.019	0.000	23.034	0.000	0.000	0.000	0.000	0.000	0.000
34	A	62	TYR	0	-0.066	-0.040	25.722	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.964	-0.962	28.875	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	64	LEU	0	-0.051	-0.016	30.960	0.007	0.007	0.000	0.000	0.000	0.000
37	A	65	ASN	0	0.021	-0.015	33.618	0.009	0.009	0.000	0.000	0.000	0.000
38	A	66	SER	0	-0.031	-0.053	36.702	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	67	GLU	-1	-0.779	-0.850	40.080	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	68	THR	0	0.012	0.031	35.718	0.001	0.001	0.000	0.000	0.000	0.000
41	A	69	SER	0	0.017	0.014	38.958	0.000	0.000	0.000	0.000	0.000	0.000
42	A	70	VAL	0	-0.017	-0.011	36.985	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	71	TYR	0	0.018	-0.007	38.863	0.007	0.007	0.000	0.000	0.000	0.000
44	A	72	ARG	1	0.875	0.942	39.279	0.089	0.089	0.000	0.000	0.000	0.000
45	A	73	THR	0	0.044	0.043	41.379	0.004	0.004	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.041	-0.030	43.714	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	75	GLN	0	0.015	0.012	46.442	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	76	ARG	1	0.997	0.996	50.127	0.062	0.062	0.000	0.000	0.000	0.000
49	A	77	GLU	-1	-0.871	-0.940	53.018	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	78	TYR	0	-0.078	-0.053	48.253	0.003	0.003	0.000	0.000	0.000	0.000
51	A	79	VAL	0	0.034	0.023	48.548	0.000	0.000	0.000	0.000	0.000	0.000
52	A	80	ARG	1	0.916	0.979	51.870	0.050	0.050	0.000	0.000	0.000	0.000
53	A	81	ASN	0	-0.059	-0.035	55.157	0.002	0.002	0.000	0.000	0.000	0.000
54	A	82	GLY	0	0.045	0.022	53.347	0.002	0.002	0.000	0.000	0.000	0.000
55	A	83	TYR	0	-0.019	-0.016	50.518	0.000	0.000	0.000	0.000	0.000	0.000
56	A	84	ALA	0	0.043	0.040	46.408	0.000	0.000	0.000	0.000	0.000	0.000
57	A	85	THR	0	0.016	-0.003	47.004	0.002	0.002	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.014	0.009	43.298	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	87	ASN	0	-0.015	-0.021	41.621	0.007	0.007	0.000	0.000	0.000	0.000
60	A	88	PRO	0	-0.056	-0.053	41.695	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	89	ASN	0	-0.030	-0.011	41.167	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	90	SER	0	0.059	0.049	36.794	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.015	-0.007	36.011	0.002	0.002	0.000	0.000	0.000	0.000
64	A	92	ALA	0	-0.006	0.005	32.881	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	93	ILE	0	0.010	0.009	26.875	0.006	0.006	0.000	0.000	0.000	0.000
66	A	94	ILE	0	0.016	0.016	28.620	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.038	0.019	23.689	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.022	-0.022	24.644	0.018	0.018	0.000	0.000	0.000	0.000
69	A	97	HIS	0	0.031	0.018	23.107	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.870	-0.940	23.367	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	99	GLU	-1	-0.949	-0.987	22.950	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.044	-0.012	17.216	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	101	GLN	0	0.017	-0.005	16.738	0.053	0.053	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.814	-0.893	10.038	-0.954	-0.954	0.000	0.000	0.000	0.000
75	A	103	SER	0	0.002	0.006	10.664	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	104	PRO	0	0.003	-0.004	10.512	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	105	TYR	0	-0.003	-0.022	7.857	-0.144	-0.144	0.000	0.000	0.000	0.000
78	A	106	ALA	0	0.005	0.011	6.223	-0.625	-0.625	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.045	-0.045	4.660	-0.743	-0.479	-0.001	-0.050	-0.212	0.000
80	A	108	HIS	0	-0.042	-0.011	2.531	-5.532	-4.015	1.184	-1.300	-1.401	-0.016
81	A	109	ILE	0	-0.021	0.004	2.598	-3.090	-1.701	2.177	-1.339	-2.226	-0.014
82	A	110	GLY	0	-0.013	-0.014	2.328	-2.612	-1.432	2.684	-1.960	-1.904	-0.011
83	A	111	ALA	0	0.031	0.023	3.091	1.407	0.997	0.088	0.497	-0.174	-0.001
84	A	112	ARG	1	0.870	0.910	6.544	-0.417	-0.417	0.000	0.000	0.000	0.000
85	A	113	PRO	0	0.025	0.008	8.715	-0.185	-0.185	0.000	0.000	0.000	0.000
86	A	114	ASP	-1	-0.801	-0.853	11.178	0.282	0.282	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.032	-0.028	11.286	0.088	0.088	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.044	0.014	13.041	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	117	ASP	-1	-0.908	-0.958	9.467	-0.505	-0.505	0.000	0.000	0.000	0.000
90	A	118	ALA	0	-0.010	0.004	9.712	-0.225	-0.225	0.000	0.000	0.000	0.000
91	A	119	TYR	0	-0.066	-0.058	10.614	-0.111	-0.111	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.846	0.912	11.531	0.629	0.629	0.000	0.000	0.000	0.000
93	A	121	PRO	0	0.036	0.025	16.570	0.021	0.021	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.856	0.955	19.584	0.211	0.211	0.000	0.000	0.000	0.000
95	A	123	THR	0	0.010	-0.003	21.909	0.010	0.010	0.000	0.000	0.000	0.000
96	A	124	ALA	0	0.007	0.005	24.529	0.005	0.005	0.000	0.000	0.000	0.000
97	A	125	HIS	0	0.058	0.059	27.946	0.001	0.001	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.047	0.026	31.328	0.008	0.008	0.000	0.000	0.000	0.000
99	A	127	SER	0	-0.018	-0.032	33.576	0.009	0.009	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.064	-0.039	32.099	0.008	0.008	0.000	0.000	0.000	0.000
101	A	129	LEU	0	0.027	0.010	32.128	0.007	0.007	0.000	0.000	0.000	0.000
102	A	130	ASN	0	-0.096	-0.036	35.663	0.009	0.009	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.019	-0.022	38.681	0.008	0.008	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.103	-0.026	39.421	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	133	SER	0	0.037	0.013	37.480	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.010	-0.003	38.717	0.003	0.003	0.000	0.000	0.000	0.000
107	A	135	ASN	0	0.045	0.049	35.854	0.004	0.004	0.000	0.000	0.000	0.000
108	A	136	VAL	0	-0.015	-0.021	35.906	0.006	0.006	0.000	0.000	0.000	0.000
109	A	137	MET	0	-0.001	0.024	32.879	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	138	ALA	0	0.029	0.014	33.530	0.011	0.011	0.000	0.000	0.000	0.000
111	A	139	GLY	0	0.159	0.086	33.528	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.051	-0.037	34.545	0.008	0.008	0.000	0.000	0.000	0.000
113	A	141	GLY	0	0.002	-0.006	34.997	0.006	0.006	0.000	0.000	0.000	0.000
114	A	142	ALA	0	-0.033	-0.013	36.163	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.006	-0.011	37.174	0.001	0.001	0.000	0.000	0.000	0.000
116	A	144	SER	0	-0.066	-0.025	38.754	0.003	0.003	0.000	0.000	0.000	0.000
117	A	145	ALA	0	-0.044	-0.003	35.935	0.001	0.001	0.000	0.000	0.000	0.000
118	A	154	HIS	0	-0.025	-0.013	46.704	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	VAL	0	-0.056	-0.043	48.740	0.002	0.002	0.000	0.000	0.000	0.000
120	A	156	THR	0	0.038	-0.002	43.798	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	157	THR	0	-0.093	-0.054	44.945	0.004	0.004	0.000	0.000	0.000	0.000
122	A	158	GLU	-1	-0.844	-0.911	43.807	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	159	MET	0	-0.052	-0.031	41.945	0.004	0.004	0.000	0.000	0.000	0.000
124	A	160	ARG	1	0.815	0.880	42.496	0.052	0.052	0.000	0.000	0.000	0.000
125	A	161	LEU	0	0.020	0.007	35.412	0.001	0.001	0.000	0.000	0.000	0.000
126	A	162	GLY	0	0.061	0.012	40.041	0.001	0.001	0.000	0.000	0.000	0.000
127	A	163	ASP	-1	-0.836	-0.896	41.756	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	164	PHE	0	-0.062	-0.044	39.928	0.002	0.002	0.000	0.000	0.000	0.000
129	A	165	LEU	0	-0.014	-0.002	36.347	0.002	0.002	0.000	0.000	0.000	0.000
130	A	166	ASP	-1	-0.859	-0.920	40.296	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	167	GLN	0	-0.166	-0.099	43.249	0.007	0.007	0.000	0.000	0.000	0.000
132	A	168	GLY	0	-0.011	-0.006	40.786	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	GLY	0	-0.053	-0.008	39.230	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	170	LYS	1	0.906	0.936	31.481	0.086	0.086	0.000	0.000	0.000	0.000
135	A	171	VAL	0	0.035	0.011	31.432	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	172	TYR	0	0.006	-0.001	29.050	0.002	0.002	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.092	0.049	25.519	0.009	0.009	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.870	-0.946	28.123	-0.170	-0.170	0.000	0.000	0.000	0.000
139	A	175	THR	0	-0.019	-0.038	24.175	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	176	SER	0	-0.090	-0.035	26.882	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	177	ALA	0	-0.022	-0.023	29.669	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	178	MET	0	0.026	0.021	22.791	0.006	0.006	0.000	0.000	0.000	0.000
143	A	179	SER	0	-0.026	-0.011	27.741	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	180	ALA	0	-0.051	-0.030	29.466	0.008	0.008	0.000	0.000	0.000	0.000
145	A	181	GLY	0	0.026	0.007	31.055	0.013	0.013	0.000	0.000	0.000	0.000
146	A	182	GLY	0	-0.048	-0.014	30.231	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	183	ASP	-1	-0.846	-0.920	28.153	-0.193	-0.193	0.000	0.000	0.000	0.000
148	A	184	SER	0	-0.055	-0.040	29.666	0.015	0.015	0.000	0.000	0.000	0.000
149	A	185	VAL	0	-0.067	-0.023	30.580	0.015	0.015	0.000	0.000	0.000	0.000
150	A	186	GLU	-1	-0.829	-0.906	28.863	-0.165	-0.165	0.000	0.000	0.000	0.000
151	A	187	ALA	0	0.002	-0.004	29.887	0.014	0.014	0.000	0.000	0.000	0.000
152	A	188	LEU	0	0.011	0.000	30.036	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.034	-0.018	32.252	0.008	0.008	0.000	0.000	0.000	0.000
154	A	190	VAL	0	0.023	0.016	33.637	0.000	0.000	0.000	0.000	0.000	0.000
155	A	191	THR	0	-0.027	-0.017	35.823	0.003	0.003	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.013	0.005	38.267	0.003	0.003	0.000	0.000	0.000	0.000
157	A	193	PRO	0	0.008	0.011	41.288	0.001	0.001	0.000	0.000	0.000	0.000
158	A	194	LYS	1	1.019	0.987	43.670	0.062	0.062	0.000	0.000	0.000	0.000
159	A	195	GLY	0	-0.045	-0.015	46.530	0.003	0.003	0.000	0.000	0.000	0.000
160	A	196	ARG	1	0.865	0.952	45.982	0.049	0.049	0.000	0.000	0.000	0.000
161	A	197	LYS	1	0.897	0.954	47.544	0.045	0.045	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.028	0.030	44.121	0.002	0.002	0.000	0.000	0.000	0.000
163	A	199	PRO	0	0.000	0.004	47.455	0.000	0.000	0.000	0.000	0.000	0.000
164	A	200	VAL	0	-0.030	-0.018	46.844	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.037	-0.016	48.078	0.006	0.006	0.000	0.000	0.000	0.000
166	A	202	ILE	0	-0.058	-0.041	48.489	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	203	LEU	0	0.025	0.008	45.294	0.002	0.002	0.000	0.000	0.000	0.000
168	A	204	ASP	-1	-0.877	-0.915	48.303	-0.070	-0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PRO)