FMO DATABASE

FMODB ID: 94152

Calculation Name: 3SIR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SIR

Chain ID: B

ChEMBL ID:

UniProt ID: O01382

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1875109.399794
FMO2-HF: Nuclear repulsion	1804015.661446
FMO2-HF: Total energy	-71093.738348
FMO2-MP2: Total energy	-71294.387253

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:10:ALA)

Summations of interaction energy for fragment #1(B:10: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.
0.112	1.033	4.264	-2.26	-2.925	-0.003

Interaction energy analysis for fragmet #1(B:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.015

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	12	GLU	-1	-0.864	-0.946	3.324	-1.572	0.124	0.000	-0.743	-0.953	0.001
4	B	13	TYR	0	-0.085	-0.100	3.577	-0.872	-0.355	0.012	-0.238	-0.291	-0.002
5	B	14	ASN	0	0.011	-0.006	5.826	0.097	0.097	0.000	0.000	0.000	0.000
6	B	15	MET	0	-0.058	-0.021	6.859	0.104	0.104	0.000	0.000	0.000	0.000
7	B	16	ARG	1	0.938	0.959	10.333	0.260	0.260	0.000	0.000	0.000	0.000
8	B	17	HIS	0	-0.048	-0.012	9.485	0.052	0.052	0.000	0.000	0.000	0.000
9	B	18	LYS	1	0.952	0.980	13.621	0.123	0.123	0.000	0.000	0.000	0.000
10	B	19	ASN	0	0.003	0.004	17.368	0.014	0.014	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.940	0.983	14.619	0.228	0.228	0.000	0.000	0.000	0.000
12	B	21	GLY	0	-0.001	-0.013	16.107	-0.029	-0.029	0.000	0.000	0.000	0.000
13	B	22	MET	0	-0.025	0.002	18.644	0.015	0.015	0.000	0.000	0.000	0.000
14	B	23	ALA	0	0.012	0.007	21.296	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	24	LEU	0	-0.012	0.005	23.596	0.013	0.013	0.000	0.000	0.000	0.000
16	B	25	ILE	0	0.030	0.008	26.465	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	26	PHE	0	-0.009	-0.008	27.131	0.009	0.009	0.000	0.000	0.000	0.000
18	B	27	ASN	0	0.000	-0.028	31.351	0.003	0.003	0.000	0.000	0.000	0.000
19	B	43	ASN	0	0.009	-0.012	37.847	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	44	VAL	0	0.109	0.036	36.615	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	45	ASP	-1	-0.858	-0.923	32.762	-0.079	-0.079	0.000	0.000	0.000	0.000
22	B	46	CYS	0	0.023	0.028	31.779	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	47	GLU	-1	-0.944	-0.898	31.687	-0.071	-0.071	0.000	0.000	0.000	0.000
24	B	48	ASN	0	0.007	0.008	30.915	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	49	LEU	0	0.074	0.036	25.073	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	50	THR	0	-0.040	-0.068	27.081	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	51	ARG	1	0.925	0.949	27.900	0.073	0.073	0.000	0.000	0.000	0.000
28	B	52	VAL	0	0.007	0.000	24.428	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	53	LEU	0	0.011	-0.006	22.044	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	54	LYS	1	0.992	0.995	23.106	0.085	0.085	0.000	0.000	0.000	0.000
31	B	55	GLN	0	0.011	0.022	24.847	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	56	LEU	0	-0.145	-0.067	19.247	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	57	ASP	-1	-0.909	-0.962	19.752	-0.148	-0.148	0.000	0.000	0.000	0.000
34	B	58	PHE	0	-0.075	-0.036	17.886	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	59	GLU	-1	-0.920	-0.951	21.829	-0.090	-0.090	0.000	0.000	0.000	0.000
36	B	60	VAL	0	-0.066	-0.034	24.665	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	61	THR	0	-0.038	-0.008	26.799	0.008	0.008	0.000	0.000	0.000	0.000
38	B	62	VAL	0	0.028	0.002	29.272	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	63	TYR	0	0.024	0.009	29.325	0.007	0.007	0.000	0.000	0.000	0.000
40	B	64	LYS	1	0.939	0.945	33.746	0.064	0.064	0.000	0.000	0.000	0.000
41	B	65	ASP	-1	-0.885	-0.953	37.138	-0.058	-0.058	0.000	0.000	0.000	0.000
42	B	66	CYS	0	-0.062	-0.008	36.260	0.002	0.002	0.000	0.000	0.000	0.000
43	B	67	ARG	1	1.010	0.993	37.115	0.054	0.054	0.000	0.000	0.000	0.000
44	B	68	TYR	0	0.004	-0.004	35.034	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	69	LYS	1	0.990	0.982	34.318	0.052	0.052	0.000	0.000	0.000	0.000
46	B	70	ASP	-1	-0.812	-0.881	35.131	-0.065	-0.065	0.000	0.000	0.000	0.000
47	B	71	ILE	0	-0.003	0.029	30.162	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	72	LEU	0	-0.036	-0.021	30.212	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	73	ARG	1	1.006	1.006	30.094	0.060	0.060	0.000	0.000	0.000	0.000
50	B	74	THR	0	-0.020	-0.043	29.798	0.000	0.000	0.000	0.000	0.000	0.000
51	B	75	ILE	0	-0.031	-0.009	25.027	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	76	GLU	-1	-0.969	-0.974	25.997	-0.091	-0.091	0.000	0.000	0.000	0.000
53	B	77	TYR	0	0.026	-0.001	26.623	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	78	SER	0	-0.045	-0.043	24.487	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	79	ALA	0	0.001	0.000	22.168	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	80	SER	0	-0.035	-0.005	22.493	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	81	GLN	0	-0.013	0.013	23.282	0.004	0.004	0.000	0.000	0.000	0.000
58	B	82	ASN	0	0.072	0.050	20.185	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	83	HIS	0	0.018	0.001	17.411	0.006	0.006	0.000	0.000	0.000	0.000
60	B	84	SER	0	-0.070	-0.079	15.702	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	85	ASP	-1	-0.937	-0.955	15.153	-0.151	-0.151	0.000	0.000	0.000	0.000
62	B	86	SER	0	-0.035	-0.028	15.735	0.016	0.016	0.000	0.000	0.000	0.000
63	B	87	ASP	-1	-0.753	-0.868	12.089	-0.336	-0.336	0.000	0.000	0.000	0.000
64	B	88	CYS	0	-0.111	-0.058	12.088	-0.050	-0.050	0.000	0.000	0.000	0.000
65	B	89	ILE	0	0.000	0.013	14.680	0.033	0.033	0.000	0.000	0.000	0.000
66	B	90	LEU	0	-0.024	-0.003	18.060	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	91	VAL	0	0.024	0.013	20.512	0.018	0.018	0.000	0.000	0.000	0.000
68	B	92	ALA	0	-0.005	-0.001	23.714	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	93	ILE	0	0.014	0.008	26.312	0.007	0.007	0.000	0.000	0.000	0.000
70	B	94	LEU	0	-0.016	-0.015	29.131	0.000	0.000	0.000	0.000	0.000	0.000
71	B	95	SER	0	0.018	0.020	32.331	0.006	0.006	0.000	0.000	0.000	0.000
72	B	96	HIS	1	0.887	0.940	35.241	0.072	0.072	0.000	0.000	0.000	0.000
73	B	114	ILE	0	0.017	-0.004	27.425	0.000	0.000	0.000	0.000	0.000	0.000
74	B	115	TRP	0	0.064	0.024	21.984	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	116	SER	0	-0.048	-0.019	22.405	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	117	PHE	0	0.102	0.041	22.854	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	118	PHE	0	0.038	0.002	18.660	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	119	THR	0	-0.056	-0.019	17.548	-0.021	-0.021	0.000	0.000	0.000	0.000
79	B	120	ALA	0	0.061	0.038	14.180	0.008	0.008	0.000	0.000	0.000	0.000
80	B	121	ASN	0	0.018	-0.002	16.072	0.002	0.002	0.000	0.000	0.000	0.000
81	B	122	HIS	0	-0.059	-0.019	19.079	0.015	0.015	0.000	0.000	0.000	0.000
82	B	123	CYS	0	-0.056	-0.022	18.175	0.005	0.005	0.000	0.000	0.000	0.000
83	B	124	PRO	0	0.050	0.029	15.812	-0.025	-0.025	0.000	0.000	0.000	0.000
84	B	125	SER	0	-0.005	0.003	14.747	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	126	LEU	0	-0.050	-0.024	13.820	-0.028	-0.028	0.000	0.000	0.000	0.000
86	B	127	ALA	0	0.051	0.041	12.193	0.000	0.000	0.000	0.000	0.000	0.000
87	B	128	GLY	0	0.028	0.027	8.113	-0.013	-0.013	0.000	0.000	0.000	0.000
88	B	129	LYS	1	0.814	0.920	8.035	0.226	0.226	0.000	0.000	0.000	0.000
89	B	130	PRO	0	0.038	0.017	9.815	0.040	0.040	0.000	0.000	0.000	0.000
90	B	131	LYS	1	0.795	0.883	12.561	0.395	0.395	0.000	0.000	0.000	0.000
91	B	132	LEU	0	-0.015	-0.006	15.320	0.007	0.007	0.000	0.000	0.000	0.000
92	B	133	PHE	0	-0.004	0.010	18.457	0.025	0.025	0.000	0.000	0.000	0.000
93	B	134	PHE	0	0.017	0.005	19.853	0.000	0.000	0.000	0.000	0.000	0.000
94	B	135	ILE	0	0.002	-0.006	24.625	0.009	0.009	0.000	0.000	0.000	0.000
95	B	136	GLN	0	0.040	0.065	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	137	ALA	0	0.039	0.015	31.170	0.004	0.004	0.000	0.000	0.000	0.000
97	B	138	CYS	0	0.021	0.016	33.604	0.001	0.001	0.000	0.000	0.000	0.000
98	B	163	SER	0	0.033	0.012	33.600	0.002	0.002	0.000	0.000	0.000	0.000
99	B	164	TYR	0	-0.073	-0.035	25.653	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	165	LYS	1	0.982	1.001	26.971	0.098	0.098	0.000	0.000	0.000	0.000
101	B	166	ILE	0	0.063	-0.005	22.832	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	167	PRO	0	-0.051	0.020	22.514	0.008	0.008	0.000	0.000	0.000	0.000
103	B	168	VAL	0	0.025	-0.012	18.899	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	169	HIS	0	0.016	-0.007	15.761	-0.028	-0.028	0.000	0.000	0.000	0.000
105	B	170	ALA	0	0.068	0.042	11.490	0.000	0.000	0.000	0.000	0.000	0.000
106	B	171	ASP	-1	-0.796	-0.859	9.292	-0.705	-0.705	0.000	0.000	0.000	0.000
107	B	172	PHE	0	0.005	0.010	12.287	0.034	0.034	0.000	0.000	0.000	0.000
108	B	173	LEU	0	0.020	0.005	16.013	-0.016	-0.016	0.000	0.000	0.000	0.000
109	B	174	ILE	0	-0.021	-0.019	17.820	0.015	0.015	0.000	0.000	0.000	0.000
110	B	175	ALA	0	0.004	0.018	21.608	0.008	0.008	0.000	0.000	0.000	0.000
111	B	176	TYR	0	0.029	0.007	23.641	0.007	0.007	0.000	0.000	0.000	0.000
112	B	177	SER	0	0.050	0.035	27.254	0.005	0.005	0.000	0.000	0.000	0.000
113	B	178	THR	0	-0.065	-0.064	30.437	0.001	0.001	0.000	0.000	0.000	0.000
114	B	179	VAL	0	-0.036	0.012	34.090	0.002	0.002	0.000	0.000	0.000	0.000
115	B	180	PRO	0	0.024	0.019	36.709	0.002	0.002	0.000	0.000	0.000	0.000
116	B	189	THR	0	0.015	0.008	41.491	0.000	0.000	0.000	0.000	0.000	0.000
117	B	190	ARG	1	0.934	0.954	37.305	0.051	0.051	0.000	0.000	0.000	0.000
118	B	191	GLY	0	0.005	0.012	36.645	0.002	0.002	0.000	0.000	0.000	0.000
119	B	192	SER	0	-0.005	-0.030	33.196	0.002	0.002	0.000	0.000	0.000	0.000
120	B	193	TRP	0	0.136	0.063	33.963	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	194	PHE	0	0.052	0.070	25.580	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	195	MET	0	0.002	0.003	27.883	-0.010	-0.010	0.000	0.000	0.000	0.000
123	B	196	GLN	0	-0.006	-0.016	29.871	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	197	SER	0	0.012	-0.058	28.818	0.000	0.000	0.000	0.000	0.000	0.000
125	B	198	LEU	0	-0.009	0.008	22.950	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	199	CYS	0	-0.093	-0.056	25.172	-0.011	-0.011	0.000	0.000	0.000	0.000
127	B	200	ALA	0	0.000	0.008	27.034	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	201	GLU	-1	-0.860	-0.938	23.829	-0.115	-0.115	0.000	0.000	0.000	0.000
129	B	202	LEU	0	0.051	0.012	20.452	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	203	ALA	0	-0.016	-0.008	22.996	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	204	ALA	0	-0.050	0.000	24.607	0.011	0.011	0.000	0.000	0.000	0.000
132	B	205	ASN	0	-0.058	-0.052	21.753	0.008	0.008	0.000	0.000	0.000	0.000
133	B	206	GLY	0	0.009	0.017	19.872	-0.018	-0.018	0.000	0.000	0.000	0.000
134	B	207	LYS	1	0.922	0.953	17.587	0.136	0.136	0.000	0.000	0.000	0.000
135	B	208	ARG	1	0.873	0.947	17.219	0.096	0.096	0.000	0.000	0.000	0.000
136	B	209	LEU	0	0.004	0.003	17.122	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	210	ASP	-1	-0.883	-0.946	12.755	-0.363	-0.363	0.000	0.000	0.000	0.000
138	B	211	ILE	0	0.007	-0.008	14.105	0.042	0.042	0.000	0.000	0.000	0.000
139	B	212	LEU	0	0.034	0.011	13.953	0.041	0.041	0.000	0.000	0.000	0.000
140	B	213	THR	0	-0.017	0.008	16.859	0.046	0.046	0.000	0.000	0.000	0.000
141	B	214	LEU	0	0.007	0.017	18.351	0.024	0.024	0.000	0.000	0.000	0.000
142	B	215	LEU	0	-0.002	-0.028	18.683	0.022	0.022	0.000	0.000	0.000	0.000
143	B	216	THR	0	0.033	0.025	20.596	0.021	0.021	0.000	0.000	0.000	0.000
144	B	217	PHE	0	0.013	-0.006	22.048	0.015	0.015	0.000	0.000	0.000	0.000
145	B	218	VAL	0	-0.052	-0.016	23.690	0.010	0.010	0.000	0.000	0.000	0.000
146	B	219	CYS	0	-0.042	-0.028	24.598	0.008	0.008	0.000	0.000	0.000	0.000
147	B	220	GLN	0	-0.007	-0.006	27.151	0.006	0.006	0.000	0.000	0.000	0.000
148	B	221	ARG	1	0.936	0.965	28.591	0.085	0.085	0.000	0.000	0.000	0.000
149	B	222	VAL	0	-0.043	0.000	29.384	0.004	0.004	0.000	0.000	0.000	0.000
150	B	223	ALA	0	-0.096	-0.054	31.509	0.005	0.005	0.000	0.000	0.000	0.000
151	B	224	VAL	0	0.004	0.016	33.216	0.004	0.004	0.000	0.000	0.000	0.000
152	B	225	ASP	-1	-0.930	-0.956	34.068	-0.061	-0.061	0.000	0.000	0.000	0.000
153	B	226	PHE	0	-0.074	-0.033	36.376	0.001	0.001	0.000	0.000	0.000	0.000
154	B	227	GLU	-1	-0.927	-0.962	38.509	-0.047	-0.047	0.000	0.000	0.000	0.000
155	B	228	SER	0	-0.016	-0.033	41.734	0.000	0.000	0.000	0.000	0.000	0.000
156	B	229	CYS	0	-0.054	0.000	44.418	0.002	0.002	0.000	0.000	0.000	0.000
157	B	241	GLN	0	0.038	0.000	34.251	0.002	0.002	0.000	0.000	0.000	0.000
158	B	242	ILE	0	0.001	0.003	28.433	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	243	PRO	0	-0.046	-0.024	26.458	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	244	CYS	0	0.001	0.017	26.438	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	245	ILE	0	0.014	-0.007	20.312	-0.008	-0.008	0.000	0.000	0.000	0.000
162	B	246	THR	0	-0.036	-0.006	20.557	0.003	0.003	0.000	0.000	0.000	0.000
163	B	247	THR	0	0.011	-0.009	14.722	-0.029	-0.029	0.000	0.000	0.000	0.000
164	B	248	MET	0	0.009	-0.001	14.202	0.017	0.017	0.000	0.000	0.000	0.000
165	B	249	LEU	0	-0.084	-0.025	11.193	-0.057	-0.057	0.000	0.000	0.000	0.000
166	B	250	THR	0	-0.031	-0.012	7.144	-0.062	-0.062	0.000	0.000	0.000	0.000
167	B	251	ARG	1	0.872	0.939	1.872	1.747	0.455	4.252	-1.279	-1.681	-0.002
168	B	252	ILE	0	0.033	0.031	7.092	0.379	0.379	0.000	0.000	0.000	0.000
169	B	253	LEU	0	0.007	0.006	8.212	-0.105	-0.105	0.000	0.000	0.000	0.000
170	B	254	ARG	1	0.989	0.992	10.351	0.501	0.501	0.000	0.000	0.000	0.000
171	B	255	PHE	0	-0.008	-0.002	12.001	-0.023	-0.023	0.000	0.000	0.000	0.000
172	B	256	SER	0	0.037	0.023	11.788	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:ALA)