FMO DATABASE

FMODB ID: 76NVK

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	OptH
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	-1554851.452386
FMO2-HF: Nuclear repulsion	1490258.90417
FMO2-HF: Total energy	-64592.548216
FMO2-MP2: Total energy	-64781.335793

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.
-23.685	-14.757	6.815	-6.972	-8.772	-0.053

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 : -0.043 / q_NPA : -0.035

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	0.892	0.952	2.885	-7.921	-3.614	0.002	-2.080	-2.230	-0.001
4	A	32	PHE	0	-0.012	-0.012	4.870	0.201	0.410	-0.001	-0.015	-0.193	0.000
5	A	33	VAL	0	0.051	0.038	6.910	-0.161	-0.161	0.000	0.000	0.000	0.000
6	A	34	GLY	0	-0.031	-0.016	8.834	0.269	0.269	0.000	0.000	0.000	0.000
7	A	35	GLN	0	-0.020	-0.018	9.950	0.156	0.156	0.000	0.000	0.000	0.000
8	A	36	TYR	0	-0.063	-0.022	6.372	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	37	THR	0	-0.012	-0.025	12.743	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.028	0.012	15.916	0.021	0.021	0.000	0.000	0.000	0.000
11	A	39	THR	0	-0.023	-0.028	17.790	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	40	SER	0	0.029	0.022	20.491	0.001	0.001	0.000	0.000	0.000	0.000
13	A	41	ILE	0	0.071	0.044	20.973	0.013	0.013	0.000	0.000	0.000	0.000
14	A	42	HIS	0	-0.079	-0.042	22.048	0.029	0.029	0.000	0.000	0.000	0.000
15	A	43	GLN	0	0.006	0.013	20.539	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	44	LEU	0	-0.005	0.022	16.486	0.021	0.021	0.000	0.000	0.000	0.000
17	A	45	SER	0	0.016	0.009	19.255	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	46	SER	0	0.011	-0.039	21.386	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.918	-0.950	19.073	0.113	0.113	0.000	0.000	0.000	0.000
20	A	48	GLU	-1	-0.775	-0.885	15.697	0.004	0.004	0.000	0.000	0.000	0.000
21	A	49	ARG	1	0.906	0.972	18.802	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.871	-0.935	21.512	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	51	ASN	0	0.048	0.034	17.243	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	52	PHE	0	-0.048	-0.036	16.822	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	53	LEU	0	-0.042	-0.026	19.595	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.849	-0.930	21.715	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	55	ALA	0	-0.070	-0.020	18.633	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	56	HIS	0	-0.058	-0.051	16.944	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	57	ASP	-1	-0.882	-0.943	22.345	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	58	PRO	0	-0.031	-0.010	25.946	0.004	0.004	0.000	0.000	0.000	0.000
31	A	59	MET	0	-0.028	-0.012	28.110	0.004	0.004	0.000	0.000	0.000	0.000
32	A	60	ARG	1	0.825	0.909	25.655	0.084	0.084	0.000	0.000	0.000	0.000
33	A	61	VAL	0	-0.008	0.008	23.308	0.003	0.003	0.000	0.000	0.000	0.000
34	A	62	TYR	0	-0.071	-0.044	25.958	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.969	-0.971	29.139	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	64	LEU	0	-0.043	-0.006	31.208	0.005	0.005	0.000	0.000	0.000	0.000
37	A	65	ASN	0	0.041	0.002	33.888	0.007	0.007	0.000	0.000	0.000	0.000
38	A	66	SER	0	-0.027	-0.033	36.970	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	67	GLU	-1	-0.816	-0.909	40.359	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	68	THR	0	0.012	0.035	36.048	0.001	0.001	0.000	0.000	0.000	0.000
41	A	69	SER	0	-0.005	0.001	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	70	VAL	0	-0.012	-0.007	37.236	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	71	TYR	0	0.039	0.003	38.953	0.008	0.008	0.000	0.000	0.000	0.000
44	A	72	ARG	1	0.869	0.939	39.257	0.094	0.094	0.000	0.000	0.000	0.000
45	A	73	THR	0	0.044	0.042	41.284	0.004	0.004	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.053	-0.031	43.475	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	75	GLN	0	0.017	0.016	46.193	0.000	0.000	0.000	0.000	0.000	0.000
48	A	76	ARG	1	1.018	1.007	49.846	0.063	0.063	0.000	0.000	0.000	0.000
49	A	77	GLU	-1	-0.895	-0.965	52.809	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	78	TYR	0	-0.046	-0.033	47.865	0.003	0.003	0.000	0.000	0.000	0.000
51	A	79	VAL	0	0.033	0.026	48.510	0.000	0.000	0.000	0.000	0.000	0.000
52	A	80	ARG	1	0.914	0.976	51.737	0.053	0.053	0.000	0.000	0.000	0.000
53	A	81	ASN	0	-0.070	-0.042	55.018	0.003	0.003	0.000	0.000	0.000	0.000
54	A	82	GLY	0	0.051	0.027	53.362	0.002	0.002	0.000	0.000	0.000	0.000
55	A	83	TYR	0	-0.006	-0.004	50.528	0.000	0.000	0.000	0.000	0.000	0.000
56	A	84	ALA	0	0.039	0.037	46.317	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	85	THR	0	0.027	-0.002	46.874	0.002	0.002	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.016	0.006	43.118	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	87	ASN	0	-0.037	-0.031	41.346	0.007	0.007	0.000	0.000	0.000	0.000
60	A	88	PRO	0	-0.036	-0.045	41.330	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	89	ASN	0	-0.024	-0.009	40.819	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	90	SER	0	0.063	0.054	36.257	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.013	-0.010	35.698	0.001	0.001	0.000	0.000	0.000	0.000
64	A	92	ALA	0	-0.007	0.003	32.476	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	93	ILE	0	0.012	0.013	26.482	0.005	0.005	0.000	0.000	0.000	0.000
66	A	94	ILE	0	0.011	0.011	28.298	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.035	0.017	23.534	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.026	-0.027	24.380	0.021	0.021	0.000	0.000	0.000	0.000
69	A	97	HIS	0	0.039	0.016	23.143	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.910	-0.964	23.336	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	99	GLU	-1	-0.967	-0.994	22.906	-0.157	-0.157	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.043	-0.017	17.150	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	101	GLN	0	-0.024	-0.019	16.223	0.034	0.034	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.832	-0.914	9.764	-1.261	-1.261	0.000	0.000	0.000	0.000
75	A	103	SER	0	-0.002	0.005	10.478	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	104	PRO	0	0.018	0.002	10.172	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	105	TYR	0	-0.009	-0.025	7.520	-0.199	-0.199	0.000	0.000	0.000	0.000
78	A	106	ALA	0	0.007	0.016	6.000	-0.677	-0.677	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.018	-0.025	4.384	-0.798	-0.471	-0.001	-0.088	-0.238	0.000
80	A	108	HIS	0	-0.036	-0.007	2.328	-7.215	-5.652	2.196	-1.771	-1.989	-0.025
81	A	109	ILE	0	-0.028	-0.001	2.705	-2.580	-1.158	2.080	-1.371	-2.131	-0.014
82	A	110	GLY	0	-0.011	-0.017	2.314	-3.214	-1.663	2.446	-2.152	-1.845	-0.012
83	A	111	ALA	0	0.020	0.019	3.078	1.247	0.796	0.093	0.505	-0.146	-0.001
84	A	112	ARG	1	0.888	0.954	6.523	-0.613	-0.613	0.000	0.000	0.000	0.000
85	A	113	PRO	0	0.028	0.008	8.709	-0.181	-0.181	0.000	0.000	0.000	0.000
86	A	114	ASP	-1	-0.820	-0.890	11.167	0.259	0.259	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.012	-0.008	11.094	0.087	0.087	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.038	0.006	13.020	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	117	ASP	-1	-0.938	-0.965	10.423	-0.322	-0.322	0.000	0.000	0.000	0.000
90	A	118	ALA	0	-0.017	-0.010	9.690	-0.241	-0.241	0.000	0.000	0.000	0.000
91	A	119	TYR	0	-0.062	-0.057	10.584	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.863	0.927	12.210	0.645	0.645	0.000	0.000	0.000	0.000
93	A	121	PRO	0	0.034	0.022	16.452	0.012	0.012	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.891	0.975	19.698	0.256	0.256	0.000	0.000	0.000	0.000
95	A	123	THR	0	0.005	-0.002	21.547	0.016	0.016	0.000	0.000	0.000	0.000
96	A	124	ALA	0	0.019	0.007	24.179	0.002	0.002	0.000	0.000	0.000	0.000
97	A	125	HIS	0	0.059	0.073	27.609	0.003	0.003	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.039	0.016	30.999	0.008	0.008	0.000	0.000	0.000	0.000
99	A	127	SER	0	-0.026	-0.050	33.223	0.010	0.010	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.064	-0.029	31.732	0.009	0.009	0.000	0.000	0.000	0.000
101	A	129	LEU	0	0.023	0.010	31.938	0.007	0.007	0.000	0.000	0.000	0.000
102	A	130	ASN	0	-0.065	-0.012	35.341	0.008	0.008	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.028	-0.038	38.558	0.009	0.009	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.136	-0.031	39.112	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	133	SER	0	0.036	0.011	37.298	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.006	0.002	38.552	0.003	0.003	0.000	0.000	0.000	0.000
107	A	135	ASN	0	0.046	0.055	35.736	0.004	0.004	0.000	0.000	0.000	0.000
108	A	136	VAL	0	-0.018	-0.024	35.793	0.007	0.007	0.000	0.000	0.000	0.000
109	A	137	MET	0	-0.010	0.016	32.915	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	138	ALA	0	0.026	0.013	33.750	0.012	0.012	0.000	0.000	0.000	0.000
111	A	139	GLY	0	0.152	0.083	33.725	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.036	-0.026	34.809	0.007	0.007	0.000	0.000	0.000	0.000
113	A	141	GLY	0	-0.014	-0.020	35.248	0.005	0.005	0.000	0.000	0.000	0.000
114	A	142	ALA	0	-0.033	-0.019	36.441	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.007	-0.012	37.304	0.000	0.000	0.000	0.000	0.000	0.000
116	A	144	SER	0	-0.082	-0.026	38.806	0.003	0.003	0.000	0.000	0.000	0.000
117	A	145	ALA	0	-0.018	0.007	35.970	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	154	HIS	0	-0.063	-0.045	46.412	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	VAL	0	-0.032	-0.022	48.524	0.003	0.003	0.000	0.000	0.000	0.000
120	A	156	THR	0	0.054	0.018	43.862	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	157	THR	0	-0.091	-0.053	44.795	0.004	0.004	0.000	0.000	0.000	0.000
122	A	158	GLU	-1	-0.844	-0.922	43.925	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	159	MET	0	-0.069	-0.041	42.023	0.004	0.004	0.000	0.000	0.000	0.000
124	A	160	ARG	1	0.862	0.941	42.718	0.050	0.050	0.000	0.000	0.000	0.000
125	A	161	LEU	0	0.029	0.012	35.755	0.001	0.001	0.000	0.000	0.000	0.000
126	A	162	GLY	0	0.052	0.004	40.300	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	ASP	-1	-0.855	-0.914	42.053	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	164	PHE	0	-0.067	-0.050	40.089	0.001	0.001	0.000	0.000	0.000	0.000
129	A	165	LEU	0	-0.021	-0.009	36.758	0.002	0.002	0.000	0.000	0.000	0.000
130	A	166	ASP	-1	-0.867	-0.928	40.460	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	167	GLN	0	-0.182	-0.106	43.376	0.006	0.006	0.000	0.000	0.000	0.000
132	A	168	GLY	0	-0.009	-0.006	40.756	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	GLY	0	-0.056	-0.013	39.302	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	170	LYS	1	0.941	0.953	33.601	0.086	0.086	0.000	0.000	0.000	0.000
135	A	171	VAL	0	0.066	0.025	31.429	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	172	TYR	0	0.004	0.003	28.984	0.002	0.002	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.088	0.044	25.707	0.011	0.011	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.864	-0.949	27.940	-0.186	-0.186	0.000	0.000	0.000	0.000
139	A	175	THR	0	-0.026	-0.034	23.923	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	176	SER	0	-0.087	-0.031	26.553	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	177	ALA	0	-0.019	-0.021	29.342	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	178	MET	0	0.031	0.020	22.539	0.007	0.007	0.000	0.000	0.000	0.000
143	A	179	SER	0	-0.043	-0.018	27.318	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	180	ALA	0	-0.032	-0.018	29.021	0.009	0.009	0.000	0.000	0.000	0.000
145	A	181	GLY	0	0.027	0.007	30.877	0.014	0.014	0.000	0.000	0.000	0.000
146	A	182	GLY	0	-0.045	-0.014	30.133	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	183	ASP	-1	-0.862	-0.937	28.067	-0.186	-0.186	0.000	0.000	0.000	0.000
148	A	184	SER	0	-0.058	-0.029	29.892	0.016	0.016	0.000	0.000	0.000	0.000
149	A	185	VAL	0	-0.055	-0.012	30.775	0.014	0.014	0.000	0.000	0.000	0.000
150	A	186	GLU	-1	-0.827	-0.908	29.047	-0.160	-0.160	0.000	0.000	0.000	0.000
151	A	187	ALA	0	0.011	0.001	29.848	0.014	0.014	0.000	0.000	0.000	0.000
152	A	188	LEU	0	0.007	-0.004	30.069	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.028	-0.015	32.179	0.007	0.007	0.000	0.000	0.000	0.000
154	A	190	VAL	0	0.028	0.020	33.581	0.000	0.000	0.000	0.000	0.000	0.000
155	A	191	THR	0	-0.019	-0.012	35.656	0.003	0.003	0.000	0.000	0.000	0.000
156	A	192	LEU	0	0.014	0.005	38.171	0.004	0.004	0.000	0.000	0.000	0.000
157	A	193	PRO	0	0.011	0.011	41.383	0.000	0.000	0.000	0.000	0.000	0.000
158	A	194	LYS	1	1.022	0.986	43.556	0.072	0.072	0.000	0.000	0.000	0.000
159	A	195	GLY	0	-0.037	-0.011	46.327	0.003	0.003	0.000	0.000	0.000	0.000
160	A	196	ARG	1	0.852	0.946	45.921	0.054	0.054	0.000	0.000	0.000	0.000
161	A	197	LYS	1	0.896	0.948	47.448	0.047	0.047	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.025	0.029	44.176	0.003	0.003	0.000	0.000	0.000	0.000
163	A	199	PRO	0	0.010	0.009	47.520	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	200	VAL	0	-0.021	-0.012	46.926	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.025	-0.003	48.186	0.005	0.005	0.000	0.000	0.000	0.000
166	A	202	ILE	0	-0.051	-0.036	48.570	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	203	LEU	0	0.019	0.002	45.365	0.002	0.002	0.000	0.000	0.000	0.000
168	A	204	ASP	-1	-0.889	-0.930	48.548	-0.071	-0.071	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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