FMO DATABASE

FMODB ID: 6Y7VZ

Calculation Name: 1S21-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	168
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1556495.693763
FMO2-HF: Nuclear repulsion	1491902.267676
FMO2-HF: Total energy	-64593.426087
FMO2-MP2: Total energy	-64782.104928

3D Structure Molmil

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.
-18.77	-10.574	6.666	-6.117	-8.743	-0.036

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 : -0.019 / 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	A	31	ARG	1	0.829	0.923	3.036	-7.421	-3.611	0.058	-1.640	-2.228	0.005
4	A	32	PHE	0	0.025	0.014	4.999	0.085	0.337	-0.001	-0.026	-0.224	0.000
5	A	33	VAL	0	0.043	0.024	7.139	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	34	GLY	0	-0.022	-0.011	8.928	0.238	0.238	0.000	0.000	0.000	0.000
7	A	35	GLN	0	-0.044	-0.026	9.515	0.185	0.185	0.000	0.000	0.000	0.000
8	A	36	TYR	0	-0.063	-0.028	5.969	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	37	THR	0	-0.031	-0.024	12.366	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.042	0.000	15.766	0.020	0.020	0.000	0.000	0.000	0.000
11	A	39	THR	0	-0.009	-0.020	17.719	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	40	SER	0	0.009	-0.005	20.535	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	41	ILE	0	0.056	0.036	20.612	0.014	0.014	0.000	0.000	0.000	0.000
14	A	42	HIS	0	-0.014	-0.013	21.734	0.021	0.021	0.000	0.000	0.000	0.000
15	A	43	GLN	0	0.000	0.004	20.424	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	44	LEU	0	0.008	0.032	16.261	0.020	0.020	0.000	0.000	0.000	0.000
17	A	45	SER	0	0.039	0.020	18.867	0.000	0.000	0.000	0.000	0.000	0.000
18	A	46	SER	0	0.014	-0.028	20.800	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.933	-0.945	19.304	0.052	0.052	0.000	0.000	0.000	0.000
20	A	48	GLU	-1	-0.755	-0.869	15.259	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	49	ARG	1	0.823	0.919	18.620	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.802	-0.894	21.414	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	51	ASN	0	-0.005	-0.003	16.919	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	52	PHE	0	-0.031	-0.027	16.775	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	53	LEU	0	-0.045	-0.021	19.337	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.820	-0.914	21.897	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	55	ALA	0	-0.059	-0.011	18.109	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	56	HIS	0	-0.074	-0.054	16.749	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	57	ASP	-1	-0.823	-0.936	21.991	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	58	PRO	0	-0.044	-0.015	25.692	0.002	0.002	0.000	0.000	0.000	0.000
31	A	59	MET	0	-0.054	-0.032	28.078	0.003	0.003	0.000	0.000	0.000	0.000
32	A	60	ARG	1	0.741	0.861	25.721	0.099	0.099	0.000	0.000	0.000	0.000
33	A	61	VAL	0	-0.018	-0.005	23.089	0.000	0.000	0.000	0.000	0.000	0.000
34	A	62	TYR	0	-0.041	-0.028	25.736	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.951	-0.960	29.101	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	64	LEU	0	-0.048	-0.008	31.389	0.008	0.008	0.000	0.000	0.000	0.000
37	A	65	ASN	0	0.027	-0.001	33.618	0.007	0.007	0.000	0.000	0.000	0.000
38	A	66	SER	0	-0.042	-0.060	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	67	GLU	-1	-0.772	-0.847	40.008	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	68	THR	0	0.014	0.033	35.880	0.001	0.001	0.000	0.000	0.000	0.000
41	A	69	SER	0	-0.063	-0.044	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	70	VAL	0	0.001	-0.002	36.822	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	71	TYR	0	0.023	-0.002	38.802	0.005	0.005	0.000	0.000	0.000	0.000
44	A	72	ARG	1	0.866	0.923	39.242	0.079	0.079	0.000	0.000	0.000	0.000
45	A	73	THR	0	0.050	0.043	41.350	0.003	0.003	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.066	-0.034	43.525	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	75	GLN	0	0.030	0.014	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	76	ARG	1	0.966	0.976	49.921	0.054	0.054	0.000	0.000	0.000	0.000
49	A	77	GLU	-1	-0.871	-0.944	52.831	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	78	TYR	0	-0.078	-0.054	47.948	0.003	0.003	0.000	0.000	0.000	0.000
51	A	79	VAL	0	0.041	0.022	48.535	0.000	0.000	0.000	0.000	0.000	0.000
52	A	80	ARG	1	0.911	0.974	51.881	0.045	0.045	0.000	0.000	0.000	0.000
53	A	81	ASN	0	-0.050	-0.034	55.131	0.001	0.001	0.000	0.000	0.000	0.000
54	A	82	GLY	0	0.039	0.028	53.673	0.002	0.002	0.000	0.000	0.000	0.000
55	A	83	TYR	0	-0.005	-0.016	50.312	0.000	0.000	0.000	0.000	0.000	0.000
56	A	84	ALA	0	0.042	0.037	46.405	0.000	0.000	0.000	0.000	0.000	0.000
57	A	85	THR	0	0.030	0.001	46.419	0.002	0.002	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.015	0.020	42.654	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	87	ASN	0	-0.021	-0.016	41.249	0.006	0.006	0.000	0.000	0.000	0.000
60	A	88	PRO	0	-0.064	-0.050	41.422	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	89	ASN	0	0.006	0.007	41.176	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	90	SER	0	0.028	0.024	36.673	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.019	-0.006	36.228	0.000	0.000	0.000	0.000	0.000	0.000
64	A	92	ALA	0	0.010	0.021	32.539	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	93	ILE	0	-0.013	-0.009	26.999	0.004	0.004	0.000	0.000	0.000	0.000
66	A	94	ILE	0	0.003	0.025	28.075	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.037	0.016	23.404	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.023	-0.016	24.352	0.017	0.017	0.000	0.000	0.000	0.000
69	A	97	HIS	0	0.029	0.023	22.842	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.799	-0.884	23.416	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	99	GLU	-1	-0.941	-0.984	22.850	-0.129	-0.129	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.025	0.007	17.201	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	101	GLN	0	0.024	0.003	16.562	0.049	0.049	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.794	-0.882	9.858	-1.010	-1.010	0.000	0.000	0.000	0.000
75	A	103	SER	0	-0.002	0.003	10.287	0.021	0.021	0.000	0.000	0.000	0.000
76	A	104	PRO	0	0.002	0.000	10.071	-0.184	-0.184	0.000	0.000	0.000	0.000
77	A	105	TYR	0	0.009	-0.012	7.985	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	106	ALA	0	0.002	0.007	6.016	-0.562	-0.562	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.045	-0.052	4.426	-1.191	-0.839	0.000	-0.060	-0.291	0.000
80	A	108	HIS	0	-0.055	-0.015	2.659	-2.886	-1.561	1.380	-1.175	-1.530	-0.013
81	A	109	ILE	0	-0.030	-0.004	2.868	-1.768	-0.395	0.759	-0.570	-1.561	-0.004
82	A	110	GLY	0	-0.031	-0.019	2.392	-3.799	-2.661	4.463	-2.779	-2.823	-0.024
83	A	111	ALA	0	0.087	0.056	3.432	1.157	1.103	0.007	0.133	-0.086	0.000
84	A	112	ARG	1	0.848	0.895	6.353	-0.399	-0.399	0.000	0.000	0.000	0.000
85	A	113	PRO	0	0.003	0.000	8.626	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	114	ASP	-1	-0.792	-0.851	11.139	0.217	0.217	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.028	-0.022	11.209	0.094	0.094	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.022	0.001	12.937	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	117	ASP	-1	-0.871	-0.943	8.926	-0.604	-0.604	0.000	0.000	0.000	0.000
90	A	118	ALA	0	-0.007	0.010	9.310	-0.197	-0.197	0.000	0.000	0.000	0.000
91	A	119	TYR	0	-0.042	-0.036	10.276	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.837	0.905	11.745	0.591	0.591	0.000	0.000	0.000	0.000
93	A	121	PRO	0	0.021	0.013	16.356	0.017	0.017	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.835	0.935	19.448	0.213	0.213	0.000	0.000	0.000	0.000
95	A	123	THR	0	0.014	-0.003	21.728	0.007	0.007	0.000	0.000	0.000	0.000
96	A	124	ALA	0	0.012	0.014	24.169	0.004	0.004	0.000	0.000	0.000	0.000
97	A	125	HIS	0	0.061	0.057	27.721	0.002	0.002	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.025	0.019	31.108	0.006	0.006	0.000	0.000	0.000	0.000
99	A	127	SER	0	-0.021	-0.032	33.246	0.007	0.007	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.037	-0.023	31.650	0.007	0.007	0.000	0.000	0.000	0.000
101	A	129	LEU	0	0.031	0.019	31.701	0.006	0.006	0.000	0.000	0.000	0.000
102	A	130	ASN	0	-0.100	-0.043	35.078	0.009	0.009	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.019	-0.016	38.184	0.008	0.008	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.100	-0.036	38.965	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	133	SER	0	0.031	0.008	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.031	-0.019	38.508	0.002	0.002	0.000	0.000	0.000	0.000
107	A	135	ASN	0	0.044	0.044	35.562	0.004	0.004	0.000	0.000	0.000	0.000
108	A	136	VAL	0	-0.023	-0.016	35.695	0.006	0.006	0.000	0.000	0.000	0.000
109	A	137	MET	0	-0.003	0.019	32.776	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	138	ALA	0	0.024	0.006	33.322	0.010	0.010	0.000	0.000	0.000	0.000
111	A	139	GLY	0	0.158	0.089	33.356	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.056	-0.040	34.257	0.007	0.007	0.000	0.000	0.000	0.000
113	A	141	GLY	0	0.018	0.004	35.089	0.005	0.005	0.000	0.000	0.000	0.000
114	A	142	ALA	0	-0.035	-0.015	36.208	0.000	0.000	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.024	-0.016	37.207	0.001	0.001	0.000	0.000	0.000	0.000
116	A	144	SER	0	-0.037	-0.021	38.945	0.004	0.004	0.000	0.000	0.000	0.000
117	A	145	ALA	0	-0.072	-0.011	35.975	0.000	0.000	0.000	0.000	0.000	0.000
118	A	154	HIS	0	-0.005	-0.007	46.879	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	VAL	0	-0.085	-0.054	48.474	0.003	0.003	0.000	0.000	0.000	0.000
120	A	156	THR	0	0.046	0.004	43.663	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	157	THR	0	-0.096	-0.063	44.846	0.004	0.004	0.000	0.000	0.000	0.000
122	A	158	GLU	-1	-0.779	-0.857	43.386	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	159	MET	0	-0.045	-0.019	41.854	0.004	0.004	0.000	0.000	0.000	0.000
124	A	160	ARG	1	0.781	0.857	42.398	0.048	0.048	0.000	0.000	0.000	0.000
125	A	161	LEU	0	0.015	0.008	35.311	0.001	0.001	0.000	0.000	0.000	0.000
126	A	162	GLY	0	0.068	0.018	39.962	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	ASP	-1	-0.856	-0.910	41.668	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	164	PHE	0	-0.036	-0.030	39.680	0.001	0.001	0.000	0.000	0.000	0.000
129	A	165	LEU	0	0.005	0.016	36.198	0.002	0.002	0.000	0.000	0.000	0.000
130	A	166	ASP	-1	-0.827	-0.907	40.065	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	167	GLN	0	-0.162	-0.098	42.877	0.006	0.006	0.000	0.000	0.000	0.000
132	A	168	GLY	0	-0.025	-0.010	40.682	0.001	0.001	0.000	0.000	0.000	0.000
133	A	169	GLY	0	-0.057	-0.014	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	170	LYS	1	0.822	0.884	31.080	0.087	0.087	0.000	0.000	0.000	0.000
135	A	171	VAL	0	0.039	0.014	31.491	0.000	0.000	0.000	0.000	0.000	0.000
136	A	172	TYR	0	0.017	-0.003	28.620	0.001	0.001	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.096	0.042	25.284	0.010	0.010	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.851	-0.944	27.575	-0.152	-0.152	0.000	0.000	0.000	0.000
139	A	175	THR	0	-0.035	-0.052	23.778	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	176	SER	0	-0.085	-0.028	26.532	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	177	ALA	0	-0.030	-0.022	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	178	MET	0	0.020	0.015	22.935	0.006	0.006	0.000	0.000	0.000	0.000
143	A	179	SER	0	-0.012	-0.005	27.884	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	180	ALA	0	-0.041	-0.016	29.554	0.007	0.007	0.000	0.000	0.000	0.000
145	A	181	GLY	0	0.018	-0.005	31.513	0.010	0.010	0.000	0.000	0.000	0.000
146	A	182	GLY	0	-0.026	-0.006	30.183	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	183	ASP	-1	-0.855	-0.922	28.500	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	184	SER	0	-0.053	-0.042	29.656	0.011	0.011	0.000	0.000	0.000	0.000
149	A	185	VAL	0	-0.087	-0.021	30.724	0.013	0.013	0.000	0.000	0.000	0.000
150	A	186	GLU	-1	-0.822	-0.913	28.979	-0.142	-0.142	0.000	0.000	0.000	0.000
151	A	187	ALA	0	0.012	0.005	29.649	0.012	0.012	0.000	0.000	0.000	0.000
152	A	188	LEU	0	0.015	0.006	29.892	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.047	-0.024	32.008	0.007	0.007	0.000	0.000	0.000	0.000
154	A	190	VAL	0	0.039	0.025	33.396	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	191	THR	0	-0.014	-0.007	35.849	0.002	0.002	0.000	0.000	0.000	0.000
156	A	192	LEU	0	-0.005	-0.004	38.116	0.003	0.003	0.000	0.000	0.000	0.000
157	A	193	PRO	0	0.037	0.020	41.354	0.001	0.001	0.000	0.000	0.000	0.000
158	A	194	LYS	1	0.982	0.974	43.511	0.058	0.058	0.000	0.000	0.000	0.000
159	A	195	GLY	0	-0.023	-0.003	46.615	0.002	0.002	0.000	0.000	0.000	0.000
160	A	196	ARG	1	0.863	0.943	45.699	0.046	0.046	0.000	0.000	0.000	0.000
161	A	197	LYS	1	0.888	0.950	47.371	0.042	0.042	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.031	0.036	43.700	0.002	0.002	0.000	0.000	0.000	0.000
163	A	199	PRO	0	0.005	-0.004	47.082	0.000	0.000	0.000	0.000	0.000	0.000
164	A	200	VAL	0	-0.037	-0.030	46.685	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.032	-0.009	47.872	0.005	0.005	0.000	0.000	0.000	0.000
166	A	202	ILE	0	-0.035	-0.034	48.278	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	203	LEU	0	0.019	0.008	45.251	0.002	0.002	0.000	0.000	0.000	0.000
168	A	204	ASP	-1	-0.872	-0.890	48.190	-0.061	-0.061	0.000	0.000	0.000	0.000

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