FMO DATABASE

FMODB ID: 7218K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1880789.809237
FMO2-HF: Nuclear repulsion	1809692.623919
FMO2-HF: Total energy	-71097.185317
FMO2-MP2: Total energy	-71297.629842

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.
-1.244	2.095	0.326	-1.638	-2.026	-0.001

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 : 0.025 / q_NPA : 0.013

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	-0.756	-0.871	3.883	-2.275	-0.316	-0.010	-1.021	-0.928	0.003
4	B	13	TYR	0	-0.060	-0.056	3.286	-1.085	-0.418	0.048	-0.315	-0.400	-0.003
5	B	14	ASN	0	-0.022	-0.016	5.792	0.134	0.134	0.000	0.000	0.000	0.000
6	B	15	MET	0	-0.063	-0.011	6.872	0.067	0.067	0.000	0.000	0.000	0.000
7	B	16	ARG	1	0.955	0.966	9.396	-0.012	-0.012	0.000	0.000	0.000	0.000
8	B	17	HIS	0	-0.041	-0.010	9.658	0.136	0.136	0.000	0.000	0.000	0.000
9	B	18	LYS	1	0.853	0.918	13.438	-0.093	-0.093	0.000	0.000	0.000	0.000
10	B	19	ASN	0	-0.023	-0.016	16.685	-0.009	-0.009	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.831	0.902	14.187	0.167	0.167	0.000	0.000	0.000	0.000
12	B	21	GLY	0	0.072	0.017	16.072	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	22	MET	0	-0.034	-0.002	18.637	0.005	0.005	0.000	0.000	0.000	0.000
14	B	23	ALA	0	-0.007	-0.001	21.024	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	24	LEU	0	-0.019	-0.007	23.359	0.015	0.015	0.000	0.000	0.000	0.000
16	B	25	ILE	0	0.013	0.001	26.367	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	26	PHE	0	0.050	0.022	27.256	0.011	0.011	0.000	0.000	0.000	0.000
18	B	27	ASN	0	-0.006	-0.013	31.401	0.004	0.004	0.000	0.000	0.000	0.000
19	B	43	ASN	0	0.055	0.029	37.564	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	44	VAL	0	0.078	0.022	35.794	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	45	ASP	-1	-0.794	-0.882	32.694	-0.106	-0.106	0.000	0.000	0.000	0.000
22	B	46	CYS	0	0.029	0.027	31.300	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	47	GLU	-1	-0.865	-0.887	31.209	-0.072	-0.072	0.000	0.000	0.000	0.000
24	B	48	ASN	0	0.027	0.014	30.966	0.006	0.006	0.000	0.000	0.000	0.000
25	B	49	LEU	0	0.048	0.026	25.004	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	50	THR	0	-0.002	-0.031	26.825	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	51	ARG	1	0.795	0.873	27.853	0.082	0.082	0.000	0.000	0.000	0.000
28	B	52	VAL	0	0.015	0.011	24.070	0.002	0.002	0.000	0.000	0.000	0.000
29	B	53	LEU	0	0.007	-0.005	21.521	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	54	LYS	1	0.852	0.919	22.821	0.062	0.062	0.000	0.000	0.000	0.000
31	B	55	GLN	0	-0.011	0.003	24.360	0.000	0.000	0.000	0.000	0.000	0.000
32	B	56	LEU	0	-0.051	-0.013	19.147	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	57	ASP	-1	-0.804	-0.872	19.235	-0.133	-0.133	0.000	0.000	0.000	0.000
34	B	58	PHE	0	-0.004	-0.005	17.609	0.004	0.004	0.000	0.000	0.000	0.000
35	B	59	GLU	-1	-0.775	-0.866	21.499	-0.047	-0.047	0.000	0.000	0.000	0.000
36	B	60	VAL	0	-0.062	-0.043	24.031	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	61	THR	0	-0.031	0.001	26.512	0.009	0.009	0.000	0.000	0.000	0.000
38	B	62	VAL	0	0.030	0.003	29.099	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	63	TYR	0	0.030	0.023	28.954	0.009	0.009	0.000	0.000	0.000	0.000
40	B	64	LYS	1	0.867	0.906	33.873	0.062	0.062	0.000	0.000	0.000	0.000
41	B	65	ASP	-1	-0.748	-0.858	37.285	-0.045	-0.045	0.000	0.000	0.000	0.000
42	B	66	CYS	0	-0.046	-0.013	36.687	0.002	0.002	0.000	0.000	0.000	0.000
43	B	67	ARG	1	0.770	0.862	36.453	0.044	0.044	0.000	0.000	0.000	0.000
44	B	68	TYR	0	0.080	0.020	34.954	0.002	0.002	0.000	0.000	0.000	0.000
45	B	69	LYS	1	0.976	0.977	34.344	0.046	0.046	0.000	0.000	0.000	0.000
46	B	70	ASP	-1	-0.752	-0.840	35.371	-0.045	-0.045	0.000	0.000	0.000	0.000
47	B	71	ILE	0	-0.007	0.027	30.298	0.000	0.000	0.000	0.000	0.000	0.000
48	B	72	LEU	0	-0.036	-0.019	30.114	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	73	ARG	1	0.919	0.944	30.152	0.043	0.043	0.000	0.000	0.000	0.000
50	B	74	THR	0	-0.013	-0.016	29.441	0.005	0.005	0.000	0.000	0.000	0.000
51	B	75	ILE	0	-0.044	-0.009	25.187	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	76	GLU	-1	-0.870	-0.914	26.036	-0.042	-0.042	0.000	0.000	0.000	0.000
53	B	77	TYR	0	-0.024	-0.025	26.877	0.005	0.005	0.000	0.000	0.000	0.000
54	B	78	SER	0	-0.049	-0.025	24.621	0.005	0.005	0.000	0.000	0.000	0.000
55	B	79	ALA	0	-0.009	-0.015	22.112	0.001	0.001	0.000	0.000	0.000	0.000
56	B	80	SER	0	-0.044	-0.013	22.160	0.008	0.008	0.000	0.000	0.000	0.000
57	B	81	GLN	0	-0.012	-0.012	22.725	0.014	0.014	0.000	0.000	0.000	0.000
58	B	82	ASN	0	0.044	0.034	19.888	0.005	0.005	0.000	0.000	0.000	0.000
59	B	83	HIS	0	0.012	-0.010	16.847	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	84	SER	0	0.013	-0.006	15.238	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	85	ASP	-1	-0.856	-0.919	14.740	0.101	0.101	0.000	0.000	0.000	0.000
62	B	86	SER	0	-0.010	-0.006	15.773	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	87	ASP	-1	-0.731	-0.850	11.934	-0.137	-0.137	0.000	0.000	0.000	0.000
64	B	88	CYS	0	-0.104	-0.045	12.081	-0.059	-0.059	0.000	0.000	0.000	0.000
65	B	89	ILE	0	0.016	0.018	14.704	0.043	0.043	0.000	0.000	0.000	0.000
66	B	90	LEU	0	-0.010	0.002	18.032	-0.035	-0.035	0.000	0.000	0.000	0.000
67	B	91	VAL	0	0.008	-0.003	20.592	0.026	0.026	0.000	0.000	0.000	0.000
68	B	92	ALA	0	0.018	0.017	23.802	-0.012	-0.012	0.000	0.000	0.000	0.000
69	B	93	ILE	0	-0.026	-0.021	26.332	0.014	0.014	0.000	0.000	0.000	0.000
70	B	94	LEU	0	-0.011	-0.005	29.086	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	95	SER	0	0.042	0.031	32.278	0.011	0.011	0.000	0.000	0.000	0.000
72	B	96	HIS	1	0.876	0.921	35.561	0.085	0.085	0.000	0.000	0.000	0.000
73	B	114	ILE	0	0.000	-0.016	26.797	0.000	0.000	0.000	0.000	0.000	0.000
74	B	115	TRP	0	0.055	0.022	22.453	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	116	SER	0	0.004	0.002	22.126	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	117	PHE	0	0.055	0.029	22.493	0.001	0.001	0.000	0.000	0.000	0.000
77	B	118	PHE	0	0.079	0.028	18.859	0.008	0.008	0.000	0.000	0.000	0.000
78	B	119	THR	0	-0.047	-0.027	17.743	-0.019	-0.019	0.000	0.000	0.000	0.000
79	B	120	ALA	0	0.025	0.007	14.456	0.020	0.020	0.000	0.000	0.000	0.000
80	B	121	ASN	0	-0.021	-0.016	16.300	0.014	0.014	0.000	0.000	0.000	0.000
81	B	122	HIS	0	-0.037	-0.006	19.487	0.015	0.015	0.000	0.000	0.000	0.000
82	B	123	CYS	0	-0.029	-0.002	18.391	0.008	0.008	0.000	0.000	0.000	0.000
83	B	124	PRO	0	0.059	0.031	16.011	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	125	SER	0	-0.032	-0.020	14.827	0.012	0.012	0.000	0.000	0.000	0.000
85	B	126	LEU	0	0.000	-0.009	13.724	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	127	ALA	0	0.004	-0.004	12.412	-0.073	-0.073	0.000	0.000	0.000	0.000
87	B	128	GLY	0	-0.008	0.008	8.328	0.067	0.067	0.000	0.000	0.000	0.000
88	B	129	LYS	1	0.823	0.929	7.770	-0.120	-0.120	0.000	0.000	0.000	0.000
89	B	130	PRO	0	-0.005	0.003	9.813	0.019	0.019	0.000	0.000	0.000	0.000
90	B	131	LYS	1	0.811	0.912	12.476	0.377	0.377	0.000	0.000	0.000	0.000
91	B	132	LEU	0	-0.023	-0.008	15.040	-0.020	-0.020	0.000	0.000	0.000	0.000
92	B	133	PHE	0	0.004	-0.003	18.446	0.042	0.042	0.000	0.000	0.000	0.000
93	B	134	PHE	0	0.025	0.001	19.973	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	135	ILE	0	-0.011	-0.004	24.767	0.018	0.018	0.000	0.000	0.000	0.000
95	B	136	GLN	0	0.000	0.005	28.041	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	137	ALA	0	0.024	0.007	31.340	0.010	0.010	0.000	0.000	0.000	0.000
97	B	138	CYS	0	-0.035	-0.022	33.663	0.002	0.002	0.000	0.000	0.000	0.000
98	B	163	SER	0	0.035	0.021	33.528	0.001	0.001	0.000	0.000	0.000	0.000
99	B	164	TYR	0	-0.057	-0.037	25.695	0.004	0.004	0.000	0.000	0.000	0.000
100	B	165	LYS	1	0.966	0.979	28.296	0.126	0.126	0.000	0.000	0.000	0.000
101	B	166	ILE	0	0.031	0.003	23.271	0.006	0.006	0.000	0.000	0.000	0.000
102	B	167	PRO	0	-0.023	0.031	22.684	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	168	VAL	0	0.005	-0.043	20.274	0.003	0.003	0.000	0.000	0.000	0.000
104	B	169	HIS	0	0.023	0.014	15.804	-0.044	-0.044	0.000	0.000	0.000	0.000
105	B	170	ALA	0	0.067	0.042	11.471	-0.027	-0.027	0.000	0.000	0.000	0.000
106	B	171	ASP	-1	-0.805	-0.878	9.459	-0.634	-0.634	0.000	0.000	0.000	0.000
107	B	172	PHE	0	-0.003	0.004	12.357	0.052	0.052	0.000	0.000	0.000	0.000
108	B	173	LEU	0	0.006	0.006	15.745	-0.056	-0.056	0.000	0.000	0.000	0.000
109	B	174	ILE	0	-0.032	-0.019	17.685	0.038	0.038	0.000	0.000	0.000	0.000
110	B	175	ALA	0	0.032	0.031	21.521	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	176	TYR	0	-0.004	-0.018	23.703	0.020	0.020	0.000	0.000	0.000	0.000
112	B	177	SER	0	-0.002	0.008	27.358	0.000	0.000	0.000	0.000	0.000	0.000
113	B	178	THR	0	-0.018	-0.019	30.550	0.003	0.003	0.000	0.000	0.000	0.000
114	B	179	VAL	0	0.046	0.039	34.269	0.002	0.002	0.000	0.000	0.000	0.000
115	B	180	PRO	0	-0.016	-0.001	36.694	0.007	0.007	0.000	0.000	0.000	0.000
116	B	189	THR	0	0.002	-0.011	41.757	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	190	ARG	1	0.910	0.947	37.107	0.090	0.090	0.000	0.000	0.000	0.000
118	B	191	GLY	0	0.037	0.015	35.722	0.001	0.001	0.000	0.000	0.000	0.000
119	B	192	SER	0	0.004	0.003	33.178	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	193	TRP	0	0.091	0.044	33.787	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	194	PHE	0	0.046	0.037	25.989	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	195	MET	0	0.010	0.007	28.103	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	196	GLN	0	-0.006	-0.008	29.897	0.000	0.000	0.000	0.000	0.000	0.000
124	B	197	SER	0	0.023	0.002	28.729	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	198	LEU	0	-0.024	-0.010	23.220	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	199	CYS	0	-0.064	-0.036	25.279	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	200	ALA	0	0.022	0.015	26.887	0.000	0.000	0.000	0.000	0.000	0.000
128	B	201	GLU	-1	-0.758	-0.869	23.815	-0.192	-0.192	0.000	0.000	0.000	0.000
129	B	202	LEU	0	-0.040	-0.022	20.490	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	203	ALA	0	0.008	-0.004	22.715	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	204	ALA	0	-0.042	0.002	25.491	0.009	0.009	0.000	0.000	0.000	0.000
132	B	205	ASN	0	-0.034	-0.043	21.535	0.008	0.008	0.000	0.000	0.000	0.000
133	B	206	GLY	0	0.045	0.034	19.355	-0.029	-0.029	0.000	0.000	0.000	0.000
134	B	207	LYS	1	0.776	0.867	17.206	0.109	0.109	0.000	0.000	0.000	0.000
135	B	208	ARG	1	0.846	0.933	17.183	0.176	0.176	0.000	0.000	0.000	0.000
136	B	209	LEU	0	0.011	0.006	16.444	-0.029	-0.029	0.000	0.000	0.000	0.000
137	B	210	ASP	-1	-0.831	-0.884	12.785	-0.639	-0.639	0.000	0.000	0.000	0.000
138	B	211	ILE	0	0.009	-0.020	13.878	0.057	0.057	0.000	0.000	0.000	0.000
139	B	212	LEU	0	0.007	0.008	13.878	0.054	0.054	0.000	0.000	0.000	0.000
140	B	213	THR	0	0.007	-0.018	16.640	0.079	0.079	0.000	0.000	0.000	0.000
141	B	214	LEU	0	-0.008	0.008	18.200	0.048	0.048	0.000	0.000	0.000	0.000
142	B	215	LEU	0	-0.006	-0.021	19.351	0.041	0.041	0.000	0.000	0.000	0.000
143	B	216	THR	0	0.017	0.007	20.535	0.027	0.027	0.000	0.000	0.000	0.000
144	B	217	PHE	0	0.009	0.001	21.275	0.024	0.024	0.000	0.000	0.000	0.000
145	B	218	VAL	0	-0.071	-0.025	23.836	0.023	0.023	0.000	0.000	0.000	0.000
146	B	219	CYS	0	-0.045	-0.034	24.629	0.018	0.018	0.000	0.000	0.000	0.000
147	B	220	GLN	0	0.017	0.003	27.034	0.001	0.001	0.000	0.000	0.000	0.000
148	B	221	ARG	1	0.820	0.901	28.565	0.169	0.169	0.000	0.000	0.000	0.000
149	B	222	VAL	0	-0.045	-0.019	29.720	0.011	0.011	0.000	0.000	0.000	0.000
150	B	223	ALA	0	-0.027	-0.012	31.835	0.007	0.007	0.000	0.000	0.000	0.000
151	B	224	VAL	0	0.005	0.012	33.229	0.003	0.003	0.000	0.000	0.000	0.000
152	B	225	ASP	-1	-0.892	-0.935	33.030	-0.128	-0.128	0.000	0.000	0.000	0.000
153	B	226	PHE	0	-0.113	-0.060	35.985	0.004	0.004	0.000	0.000	0.000	0.000
154	B	227	GLU	-1	-0.885	-0.944	38.203	-0.103	-0.103	0.000	0.000	0.000	0.000
155	B	228	SER	0	-0.032	-0.026	41.504	0.000	0.000	0.000	0.000	0.000	0.000
156	B	229	CYS	0	-0.031	-0.003	44.275	0.004	0.004	0.000	0.000	0.000	0.000
157	B	241	GLN	0	-0.002	-0.016	34.393	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	242	ILE	0	0.032	0.029	29.389	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	243	PRO	0	-0.042	-0.032	26.501	0.001	0.001	0.000	0.000	0.000	0.000
160	B	244	CYS	0	-0.004	0.018	26.792	-0.016	-0.016	0.000	0.000	0.000	0.000
161	B	245	ILE	0	0.015	-0.008	20.416	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	246	THR	0	-0.032	-0.003	20.921	-0.018	-0.018	0.000	0.000	0.000	0.000
163	B	247	THR	0	0.023	-0.009	15.073	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	248	MET	0	0.026	0.020	14.762	0.010	0.010	0.000	0.000	0.000	0.000
165	B	249	LEU	0	-0.062	-0.023	11.064	-0.027	-0.027	0.000	0.000	0.000	0.000
166	B	250	THR	0	-0.040	-0.026	7.558	-0.150	-0.150	0.000	0.000	0.000	0.000
167	B	251	ARG	1	0.840	0.929	2.640	1.104	1.817	0.288	-0.302	-0.698	-0.001
168	B	252	ILE	0	0.029	0.018	7.082	0.567	0.567	0.000	0.000	0.000	0.000
169	B	253	LEU	0	-0.007	-0.001	7.930	-0.041	-0.041	0.000	0.000	0.000	0.000
170	B	254	ARG	1	0.892	0.918	9.676	0.803	0.803	0.000	0.000	0.000	0.000
171	B	255	PHE	0	0.009	0.014	11.777	0.004	0.004	0.000	0.000	0.000	0.000
172	B	256	SER	0	0.003	0.004	11.560	0.043	0.043	0.000	0.000	0.000	0.000

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