FMO DATABASE

FMODB ID: LZK59

Calculation Name: 3SIR-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SIR

Chain ID: C

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:

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1718019.610352
FMO2-HF: Nuclear repulsion	1651036.260418
FMO2-HF: Total energy	-66983.349934
FMO2-MP2: Total energy	-67172.500278

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(C:10:ALA)

Summations of interaction energy for fragment #1(C: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.
-1.7	2.863	0.458	-2.303	-2.717	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.018

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	C	12	GLU	-1	-0.834	-0.888	2.865	-2.177	0.709	0.044	-1.534	-1.396	0.005
4	C	13	TYR	0	-0.028	-0.043	3.232	-0.775	0.032	0.079	-0.402	-0.484	-0.003
5	C	14	ASN	0	-0.037	-0.023	5.841	0.126	0.126	0.000	0.000	0.000	0.000
6	C	15	MET	0	-0.051	-0.010	7.032	-0.009	-0.009	0.000	0.000	0.000	0.000
7	C	16	ARG	1	0.965	0.968	9.892	-0.205	-0.205	0.000	0.000	0.000	0.000
8	C	17	HIS	0	-0.060	-0.022	9.836	0.135	0.135	0.000	0.000	0.000	0.000
9	C	18	LYS	1	0.862	0.927	13.667	-0.132	-0.132	0.000	0.000	0.000	0.000
10	C	19	ASN	0	-0.010	-0.010	16.951	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	20	ARG	1	0.855	0.916	14.147	0.108	0.108	0.000	0.000	0.000	0.000
12	C	21	GLY	0	0.078	0.025	16.360	-0.016	-0.016	0.000	0.000	0.000	0.000
13	C	22	MET	0	-0.033	-0.011	18.908	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	23	ALA	0	0.007	0.008	21.040	-0.018	-0.018	0.000	0.000	0.000	0.000
15	C	24	LEU	0	-0.041	-0.013	23.466	0.012	0.012	0.000	0.000	0.000	0.000
16	C	25	ILE	0	0.022	0.011	26.310	-0.011	-0.011	0.000	0.000	0.000	0.000
17	C	26	PHE	0	0.033	0.000	27.393	0.010	0.010	0.000	0.000	0.000	0.000
18	C	27	ASN	0	-0.004	-0.018	31.562	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	28	HIS	0	0.004	0.011	34.675	0.004	0.004	0.000	0.000	0.000	0.000
20	C	43	ASN	0	-0.013	-0.031	37.030	0.000	0.000	0.000	0.000	0.000	0.000
21	C	44	VAL	0	0.115	0.044	35.723	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	45	ASP	-1	-0.807	-0.895	32.653	-0.094	-0.094	0.000	0.000	0.000	0.000
23	C	46	CYS	0	0.029	0.025	31.318	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	47	GLU	-1	-0.902	-0.913	31.403	-0.057	-0.057	0.000	0.000	0.000	0.000
25	C	48	ASN	0	-0.014	-0.005	31.108	0.003	0.003	0.000	0.000	0.000	0.000
26	C	49	LEU	0	0.053	0.030	25.334	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	50	THR	0	0.011	-0.026	26.785	-0.002	-0.002	0.000	0.000	0.000	0.000
28	C	51	ARG	1	0.856	0.922	27.634	0.067	0.067	0.000	0.000	0.000	0.000
29	C	52	VAL	0	0.020	0.008	24.197	0.003	0.003	0.000	0.000	0.000	0.000
30	C	53	LEU	0	0.012	0.000	21.483	-0.006	-0.006	0.000	0.000	0.000	0.000
31	C	54	LYS	1	0.848	0.928	22.842	0.044	0.044	0.000	0.000	0.000	0.000
32	C	55	GLN	0	-0.023	-0.005	24.355	0.009	0.009	0.000	0.000	0.000	0.000
33	C	56	LEU	0	-0.047	-0.010	19.161	-0.006	-0.006	0.000	0.000	0.000	0.000
34	C	57	ASP	-1	-0.805	-0.875	19.063	-0.087	-0.087	0.000	0.000	0.000	0.000
35	C	58	PHE	0	-0.002	-0.006	17.390	0.008	0.008	0.000	0.000	0.000	0.000
36	C	59	GLU	-1	-0.841	-0.915	21.553	-0.023	-0.023	0.000	0.000	0.000	0.000
37	C	60	VAL	0	-0.069	-0.032	24.492	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	61	THR	0	-0.021	-0.003	26.444	0.009	0.009	0.000	0.000	0.000	0.000
39	C	62	VAL	0	0.012	0.000	28.956	-0.008	-0.008	0.000	0.000	0.000	0.000
40	C	63	TYR	0	-0.024	-0.016	28.860	0.008	0.008	0.000	0.000	0.000	0.000
41	C	64	LYS	1	0.886	0.922	33.803	0.048	0.048	0.000	0.000	0.000	0.000
42	C	65	ASP	-1	-0.815	-0.897	36.880	-0.038	-0.038	0.000	0.000	0.000	0.000
43	C	66	CYS	0	0.011	0.007	37.727	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	67	ARG	1	0.894	0.949	38.854	0.033	0.033	0.000	0.000	0.000	0.000
45	C	68	TYR	0	0.101	0.033	35.215	0.001	0.001	0.000	0.000	0.000	0.000
46	C	69	LYS	1	0.929	0.961	34.271	0.043	0.043	0.000	0.000	0.000	0.000
47	C	70	ASP	-1	-0.784	-0.873	34.571	-0.039	-0.039	0.000	0.000	0.000	0.000
48	C	71	ILE	0	0.003	0.027	30.672	0.001	0.001	0.000	0.000	0.000	0.000
49	C	72	LEU	0	-0.027	-0.018	29.714	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	73	ARG	1	0.874	0.922	29.792	0.035	0.035	0.000	0.000	0.000	0.000
51	C	74	THR	0	-0.036	-0.026	29.556	0.005	0.005	0.000	0.000	0.000	0.000
52	C	75	ILE	0	-0.033	-0.008	24.954	0.001	0.001	0.000	0.000	0.000	0.000
53	C	76	GLU	-1	-0.871	-0.928	25.800	-0.039	-0.039	0.000	0.000	0.000	0.000
54	C	77	TYR	0	0.007	0.005	26.510	0.005	0.005	0.000	0.000	0.000	0.000
55	C	78	SER	0	-0.057	-0.030	24.232	0.003	0.003	0.000	0.000	0.000	0.000
56	C	79	ALA	0	0.010	-0.008	21.832	0.003	0.003	0.000	0.000	0.000	0.000
57	C	80	SER	0	-0.017	-0.018	22.154	0.010	0.010	0.000	0.000	0.000	0.000
58	C	81	GLN	0	-0.015	0.007	23.085	0.005	0.005	0.000	0.000	0.000	0.000
59	C	82	ASN	0	0.015	0.011	19.411	0.006	0.006	0.000	0.000	0.000	0.000
60	C	83	HIS	1	0.887	0.942	16.860	0.012	0.012	0.000	0.000	0.000	0.000
61	C	84	SER	0	0.019	0.000	15.102	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	85	ASP	-1	-0.856	-0.921	14.595	0.148	0.148	0.000	0.000	0.000	0.000
63	C	86	SER	0	-0.026	-0.020	15.987	-0.010	-0.010	0.000	0.000	0.000	0.000
64	C	87	ASP	-1	-0.735	-0.848	12.212	-0.024	-0.024	0.000	0.000	0.000	0.000
65	C	88	CYS	0	-0.093	-0.040	12.031	-0.051	-0.051	0.000	0.000	0.000	0.000
66	C	89	ILE	0	0.008	0.005	14.555	0.041	0.041	0.000	0.000	0.000	0.000
67	C	90	LEU	0	-0.008	0.011	17.792	-0.034	-0.034	0.000	0.000	0.000	0.000
68	C	91	VAL	0	0.008	0.007	20.385	0.024	0.024	0.000	0.000	0.000	0.000
69	C	92	ALA	0	0.017	0.002	23.664	-0.017	-0.017	0.000	0.000	0.000	0.000
70	C	93	ILE	0	-0.021	-0.008	26.362	0.012	0.012	0.000	0.000	0.000	0.000
71	C	94	LEU	0	-0.014	-0.003	29.407	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	95	SER	0	-0.001	-0.006	32.443	0.009	0.009	0.000	0.000	0.000	0.000
73	C	113	ASN	0	0.060	0.017	27.876	-0.008	-0.008	0.000	0.000	0.000	0.000
74	C	114	ILE	0	0.028	0.022	25.844	0.001	0.001	0.000	0.000	0.000	0.000
75	C	115	TRP	0	0.020	0.010	21.596	0.002	0.002	0.000	0.000	0.000	0.000
76	C	116	SER	0	-0.030	-0.022	21.569	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	117	PHE	0	0.049	0.011	22.526	0.005	0.005	0.000	0.000	0.000	0.000
78	C	118	PHE	0	0.025	0.007	18.617	0.009	0.009	0.000	0.000	0.000	0.000
79	C	119	THR	0	-0.004	0.001	17.567	-0.019	-0.019	0.000	0.000	0.000	0.000
80	C	120	ALA	0	-0.021	-0.021	14.131	0.016	0.016	0.000	0.000	0.000	0.000
81	C	121	ASN	0	-0.024	-0.014	15.980	0.045	0.045	0.000	0.000	0.000	0.000
82	C	122	HIS	0	0.023	0.021	19.261	0.021	0.021	0.000	0.000	0.000	0.000
83	C	123	CYS	0	-0.026	-0.001	18.423	0.013	0.013	0.000	0.000	0.000	0.000
84	C	124	PRO	0	0.066	0.038	16.059	-0.011	-0.011	0.000	0.000	0.000	0.000
85	C	125	SER	0	-0.020	-0.010	14.844	0.015	0.015	0.000	0.000	0.000	0.000
86	C	126	LEU	0	0.004	-0.007	13.808	0.005	0.005	0.000	0.000	0.000	0.000
87	C	127	ALA	0	0.018	0.010	12.544	-0.074	-0.074	0.000	0.000	0.000	0.000
88	C	128	GLY	0	-0.007	0.008	8.458	0.077	0.077	0.000	0.000	0.000	0.000
89	C	129	LYS	1	0.808	0.914	7.818	-0.163	-0.163	0.000	0.000	0.000	0.000
90	C	130	PRO	0	-0.012	-0.003	9.641	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	131	LYS	1	0.801	0.913	12.433	0.336	0.336	0.000	0.000	0.000	0.000
92	C	132	LEU	0	-0.007	-0.002	15.090	-0.023	-0.023	0.000	0.000	0.000	0.000
93	C	133	PHE	0	0.007	-0.004	18.220	0.040	0.040	0.000	0.000	0.000	0.000
94	C	134	PHE	0	0.022	0.003	19.946	-0.017	-0.017	0.000	0.000	0.000	0.000
95	C	135	ILE	0	-0.014	-0.005	24.567	0.017	0.017	0.000	0.000	0.000	0.000
96	C	136	GLN	0	0.031	0.026	27.827	-0.011	-0.011	0.000	0.000	0.000	0.000
97	C	137	ALA	0	0.057	0.036	31.098	0.010	0.010	0.000	0.000	0.000	0.000
98	C	138	CYS	0	0.004	0.006	33.220	0.003	0.003	0.000	0.000	0.000	0.000
99	C	139	GLN	0	-0.001	0.005	36.228	-0.004	-0.004	0.000	0.000	0.000	0.000
100	C	168	VAL	0	-0.015	-0.018	18.506	0.002	0.002	0.000	0.000	0.000	0.000
101	C	169	HIS	0	0.034	0.016	14.543	0.009	0.009	0.000	0.000	0.000	0.000
102	C	170	ALA	0	0.040	0.013	11.344	-0.027	-0.027	0.000	0.000	0.000	0.000
103	C	171	ASP	-1	-0.806	-0.894	9.531	-0.554	-0.554	0.000	0.000	0.000	0.000
104	C	172	PHE	0	-0.013	0.002	12.279	0.052	0.052	0.000	0.000	0.000	0.000
105	C	173	LEU	0	-0.006	-0.001	15.709	-0.056	-0.056	0.000	0.000	0.000	0.000
106	C	174	ILE	0	-0.026	-0.021	17.531	0.037	0.037	0.000	0.000	0.000	0.000
107	C	175	ALA	0	0.027	0.026	21.356	-0.007	-0.007	0.000	0.000	0.000	0.000
108	C	176	TYR	0	-0.004	-0.013	23.346	0.019	0.019	0.000	0.000	0.000	0.000
109	C	177	SER	0	0.014	0.014	27.026	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	178	THR	0	-0.038	-0.023	30.382	0.003	0.003	0.000	0.000	0.000	0.000
111	C	179	VAL	0	0.016	0.015	34.080	0.000	0.000	0.000	0.000	0.000	0.000
112	C	180	PRO	0	0.010	0.002	36.678	0.003	0.003	0.000	0.000	0.000	0.000
113	C	192	SER	0	0.021	0.001	33.593	0.001	0.001	0.000	0.000	0.000	0.000
114	C	193	TRP	0	0.046	0.010	33.625	-0.005	-0.005	0.000	0.000	0.000	0.000
115	C	194	PHE	0	0.023	0.030	26.015	-0.007	-0.007	0.000	0.000	0.000	0.000
116	C	195	MET	0	0.018	0.010	28.421	-0.011	-0.011	0.000	0.000	0.000	0.000
117	C	196	GLN	0	0.026	0.007	29.697	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	197	SER	0	0.013	-0.010	28.703	0.001	0.001	0.000	0.000	0.000	0.000
119	C	198	LEU	0	-0.032	-0.013	23.191	-0.009	-0.009	0.000	0.000	0.000	0.000
120	C	199	CYS	0	-0.062	-0.035	25.224	-0.004	-0.004	0.000	0.000	0.000	0.000
121	C	200	ALA	0	0.024	0.012	26.696	0.001	0.001	0.000	0.000	0.000	0.000
122	C	201	GLU	-1	-0.749	-0.860	23.231	-0.174	-0.174	0.000	0.000	0.000	0.000
123	C	202	LEU	0	-0.025	-0.020	20.426	-0.008	-0.008	0.000	0.000	0.000	0.000
124	C	203	ALA	0	0.001	-0.004	22.567	0.003	0.003	0.000	0.000	0.000	0.000
125	C	204	ALA	0	-0.029	0.004	25.142	0.009	0.009	0.000	0.000	0.000	0.000
126	C	205	ASN	0	-0.029	-0.047	21.193	0.009	0.009	0.000	0.000	0.000	0.000
127	C	206	GLY	0	0.032	0.030	19.142	-0.025	-0.025	0.000	0.000	0.000	0.000
128	C	207	LYS	1	0.774	0.865	16.931	0.076	0.076	0.000	0.000	0.000	0.000
129	C	208	ARG	1	0.845	0.935	16.943	0.148	0.148	0.000	0.000	0.000	0.000
130	C	209	LEU	0	0.012	0.009	16.214	-0.020	-0.020	0.000	0.000	0.000	0.000
131	C	210	ASP	-1	-0.827	-0.877	12.674	-0.568	-0.568	0.000	0.000	0.000	0.000
132	C	211	ILE	0	0.008	-0.020	13.822	0.050	0.050	0.000	0.000	0.000	0.000
133	C	212	LEU	0	0.007	0.009	13.920	0.045	0.045	0.000	0.000	0.000	0.000
134	C	213	THR	0	0.003	-0.022	16.559	0.071	0.071	0.000	0.000	0.000	0.000
135	C	214	LEU	0	-0.014	0.009	18.043	0.043	0.043	0.000	0.000	0.000	0.000
136	C	215	LEU	0	-0.010	-0.019	18.973	0.036	0.036	0.000	0.000	0.000	0.000
137	C	216	THR	0	0.011	-0.006	20.413	0.023	0.023	0.000	0.000	0.000	0.000
138	C	217	PHE	0	-0.003	-0.006	21.086	0.022	0.022	0.000	0.000	0.000	0.000
139	C	218	VAL	0	-0.063	-0.021	23.698	0.021	0.021	0.000	0.000	0.000	0.000
140	C	219	CYS	0	-0.037	-0.025	25.335	0.012	0.012	0.000	0.000	0.000	0.000
141	C	220	GLN	0	0.009	-0.002	26.788	0.001	0.001	0.000	0.000	0.000	0.000
142	C	221	ARG	1	0.828	0.910	27.823	0.155	0.155	0.000	0.000	0.000	0.000
143	C	222	VAL	0	0.026	0.009	29.931	0.008	0.008	0.000	0.000	0.000	0.000
144	C	223	ALA	0	-0.041	-0.014	31.275	0.007	0.007	0.000	0.000	0.000	0.000
145	C	224	VAL	0	-0.061	-0.022	32.764	0.005	0.005	0.000	0.000	0.000	0.000
146	C	225	ASP	-1	-1.014	-1.002	34.252	-0.097	-0.097	0.000	0.000	0.000	0.000
147	C	241	GLN	0	0.018	-0.007	34.401	-0.005	-0.005	0.000	0.000	0.000	0.000
148	C	242	ILE	0	0.012	0.016	29.481	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	243	PRO	0	-0.043	-0.024	26.937	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	244	CYS	0	-0.001	0.015	26.405	-0.016	-0.016	0.000	0.000	0.000	0.000
151	C	245	ILE	0	0.026	-0.003	19.904	0.001	0.001	0.000	0.000	0.000	0.000
152	C	246	THR	0	-0.021	0.004	21.000	-0.024	-0.024	0.000	0.000	0.000	0.000
153	C	247	THR	0	0.022	-0.012	15.152	-0.004	-0.004	0.000	0.000	0.000	0.000
154	C	248	MET	0	0.019	0.014	14.475	0.012	0.012	0.000	0.000	0.000	0.000
155	C	249	LEU	0	-0.044	-0.009	10.920	-0.019	-0.019	0.000	0.000	0.000	0.000
156	C	250	THR	0	-0.037	-0.025	7.251	-0.138	-0.138	0.000	0.000	0.000	0.000
157	C	251	ARG	1	0.816	0.931	2.686	0.696	1.566	0.335	-0.367	-0.837	-0.001
158	C	252	ILE	0	0.054	0.023	7.025	0.514	0.514	0.000	0.000	0.000	0.000
159	C	253	LEU	0	0.009	-0.002	7.782	-0.024	-0.024	0.000	0.000	0.000	0.000
160	C	254	ARG	1	0.887	0.921	9.646	0.593	0.593	0.000	0.000	0.000	0.000
161	C	255	PHE	0	0.000	0.013	11.886	0.013	0.013	0.000	0.000	0.000	0.000
162	C	256	SER	0	0.032	0.019	10.627	0.048	0.048	0.000	0.000	0.000	0.000

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