FMO DATABASE

FMODB ID: 9Y642

Calculation Name: 3C12-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C12

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P9B5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	138
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-972473.160297
FMO2-HF: Nuclear repulsion	924852.388467
FMO2-HF: Total energy	-47620.77183
FMO2-MP2: Total energy	-47762.248922

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:50:ASP )

Summations of interaction energy for fragment #1(A:50:ASP )

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.
-55.393	-47.798	15.252	-9.223	-13.625	0.096

Interaction energy analysis for fragmet #1(A:50:ASP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.793 / q_NPA : -0.913

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	52	VAL	0	-0.128	-0.063	2.084	-20.822	-18.840	13.025	-6.561	-8.446	0.053
4	A	53	LEU	0	0.055	0.026	2.455	-20.825	-15.734	2.213	-2.498	-4.807	0.042
5	A	54	LYS	1	0.903	0.971	3.910	-50.756	-50.234	0.014	-0.164	-0.372	0.001
6	A	55	GLY	0	0.061	0.054	6.143	-5.247	-5.247	0.000	0.000	0.000	0.000
7	A	56	ALA	0	0.002	-0.020	8.114	-1.737	-1.737	0.000	0.000	0.000	0.000
8	A	57	ALA	0	-0.058	-0.035	10.146	-2.317	-2.317	0.000	0.000	0.000	0.000
9	A	58	LEU	0	0.004	0.002	11.068	-1.421	-1.421	0.000	0.000	0.000	0.000
10	A	59	VAL	0	-0.014	-0.001	13.107	-1.271	-1.271	0.000	0.000	0.000	0.000
11	A	60	GLY	0	-0.020	0.004	15.561	-0.266	-0.266	0.000	0.000	0.000	0.000
12	A	61	HIS	0	-0.025	-0.001	17.119	-1.246	-1.246	0.000	0.000	0.000	0.000
13	A	62	ASN	0	-0.043	-0.048	19.250	0.097	0.097	0.000	0.000	0.000	0.000
14	A	63	VAL	0	-0.020	-0.009	15.696	0.797	0.797	0.000	0.000	0.000	0.000
15	A	64	LEU	0	0.020	0.022	18.973	-0.837	-0.837	0.000	0.000	0.000	0.000
16	A	65	VAL	0	0.023	0.013	17.370	0.947	0.947	0.000	0.000	0.000	0.000
17	A	66	PRO	0	-0.016	-0.007	19.592	-0.982	-0.982	0.000	0.000	0.000	0.000
18	A	67	SER	0	-0.023	-0.022	22.326	0.351	0.351	0.000	0.000	0.000	0.000
19	A	68	ALA	0	0.004	0.013	24.830	-0.389	-0.389	0.000	0.000	0.000	0.000
20	A	69	GLN	0	0.014	-0.005	27.376	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	70	VAL	0	0.025	0.032	27.410	0.534	0.534	0.000	0.000	0.000	0.000
22	A	71	ALA	0	0.004	-0.005	27.789	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	72	ILE	0	-0.041	0.005	29.652	0.074	0.074	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.739	-0.876	31.129	9.858	9.858	0.000	0.000	0.000	0.000
25	A	74	ALA	0	0.005	-0.029	32.756	-0.231	-0.231	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.041	-0.005	33.417	-0.393	-0.393	0.000	0.000	0.000	0.000
27	A	76	GLY	0	-0.130	-0.092	34.496	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	77	SER	0	0.058	-0.007	32.986	0.038	0.038	0.000	0.000	0.000	0.000
29	A	78	ALA	0	0.003	0.023	29.997	0.340	0.340	0.000	0.000	0.000	0.000
30	A	79	LYS	1	0.941	0.972	26.822	-12.024	-12.024	0.000	0.000	0.000	0.000
31	A	80	GLY	0	0.062	0.012	27.022	0.484	0.484	0.000	0.000	0.000	0.000
32	A	81	VAL	0	-0.037	-0.011	25.501	-0.442	-0.442	0.000	0.000	0.000	0.000
33	A	82	VAL	0	0.013	-0.008	27.594	0.270	0.270	0.000	0.000	0.000	0.000
34	A	83	ALA	0	-0.001	0.002	27.145	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	84	ALA	0	0.007	0.022	29.209	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	85	THR	0	0.004	-0.010	31.638	0.011	0.011	0.000	0.000	0.000	0.000
37	A	86	SER	0	-0.026	-0.022	33.792	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	87	ALA	0	0.057	0.043	37.143	0.132	0.132	0.000	0.000	0.000	0.000
39	A	88	GLY	0	-0.028	-0.014	39.486	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	89	PHE	0	-0.050	-0.021	39.755	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	90	VAL	0	-0.004	-0.001	34.619	0.039	0.039	0.000	0.000	0.000	0.000
42	A	91	ASN	0	0.045	0.024	37.959	0.003	0.003	0.000	0.000	0.000	0.000
43	A	92	PHE	0	0.004	-0.013	32.172	0.183	0.183	0.000	0.000	0.000	0.000
44	A	93	GLU	-1	-0.927	-0.965	36.795	7.903	7.903	0.000	0.000	0.000	0.000
45	A	94	ILE	0	0.002	-0.005	34.924	0.284	0.284	0.000	0.000	0.000	0.000
46	A	95	THR	0	0.008	0.001	36.304	-0.230	-0.230	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.794	-0.911	36.375	8.291	8.291	0.000	0.000	0.000	0.000
48	A	97	ALA	0	-0.025	-0.018	36.020	0.087	0.087	0.000	0.000	0.000	0.000
49	A	98	ASN	0	-0.045	-0.028	37.086	0.154	0.154	0.000	0.000	0.000	0.000
50	A	99	GLY	0	0.021	0.019	38.764	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	100	THR	0	-0.099	-0.044	39.716	-0.209	-0.209	0.000	0.000	0.000	0.000
52	A	101	PHE	0	-0.008	-0.004	40.960	0.198	0.198	0.000	0.000	0.000	0.000
53	A	102	VAL	0	0.002	0.021	39.062	-0.118	-0.118	0.000	0.000	0.000	0.000
54	A	103	LYS	1	0.885	0.937	39.952	-7.929	-7.929	0.000	0.000	0.000	0.000
55	A	104	GLN	0	0.004	0.002	40.146	0.136	0.136	0.000	0.000	0.000	0.000
56	A	105	LEU	0	-0.048	-0.015	36.272	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	106	SER	0	-0.004	-0.019	39.785	0.005	0.005	0.000	0.000	0.000	0.000
58	A	107	VAL	0	-0.037	-0.007	36.242	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	108	PRO	0	-0.010	0.001	38.933	0.023	0.023	0.000	0.000	0.000	0.000
60	A	109	ALA	0	0.043	0.010	36.607	0.222	0.222	0.000	0.000	0.000	0.000
61	A	110	SER	0	-0.016	-0.011	36.986	-0.096	-0.096	0.000	0.000	0.000	0.000
62	A	111	ALA	0	0.009	-0.017	37.037	-0.226	-0.226	0.000	0.000	0.000	0.000
63	A	112	ALA	0	-0.031	0.009	33.391	0.164	0.164	0.000	0.000	0.000	0.000
64	A	113	GLY	0	0.019	0.002	30.514	0.038	0.038	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.879	-0.930	25.403	12.233	12.233	0.000	0.000	0.000	0.000
66	A	115	VAL	0	0.006	0.002	29.687	-0.358	-0.358	0.000	0.000	0.000	0.000
67	A	116	SER	0	0.000	-0.003	30.243	0.328	0.328	0.000	0.000	0.000	0.000
68	A	117	PHE	0	-0.020	0.008	29.168	-0.383	-0.383	0.000	0.000	0.000	0.000
69	A	118	ALA	0	0.010	-0.020	32.021	0.322	0.322	0.000	0.000	0.000	0.000
70	A	119	TRP	0	-0.026	-0.005	33.804	-0.189	-0.189	0.000	0.000	0.000	0.000
71	A	120	ASP	-1	-0.803	-0.883	35.003	8.287	8.287	0.000	0.000	0.000	0.000
72	A	121	GLY	0	-0.002	-0.011	36.871	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	122	THR	0	-0.030	-0.052	37.492	-0.176	-0.176	0.000	0.000	0.000	0.000
74	A	123	ASP	-1	-0.766	-0.892	40.897	7.306	7.306	0.000	0.000	0.000	0.000
75	A	124	ALA	0	-0.052	-0.046	42.989	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	125	ASN	0	-0.087	-0.035	45.425	-0.233	-0.233	0.000	0.000	0.000	0.000
77	A	126	GLY	0	-0.017	0.005	45.764	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	127	ASN	0	-0.002	-0.002	45.424	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	128	ARG	1	0.844	1.003	35.787	-8.382	-8.382	0.000	0.000	0.000	0.000
80	A	129	MET	0	-0.011	0.003	38.699	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	130	ALA	0	-0.011	-0.007	38.545	0.090	0.090	0.000	0.000	0.000	0.000
82	A	131	ALA	0	0.022	0.022	33.702	0.164	0.164	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.021	-0.018	32.096	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	133	LYS	1	0.849	0.932	25.414	-12.242	-12.242	0.000	0.000	0.000	0.000
85	A	134	TYR	0	-0.003	-0.010	31.138	-0.397	-0.397	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.004	0.024	31.582	0.431	0.431	0.000	0.000	0.000	0.000
87	A	136	ILE	0	-0.020	-0.011	30.232	-0.309	-0.309	0.000	0.000	0.000	0.000
88	A	137	THR	0	-0.010	0.001	32.025	0.365	0.365	0.000	0.000	0.000	0.000
89	A	138	ALA	0	0.013	0.015	32.719	-0.234	-0.234	0.000	0.000	0.000	0.000
90	A	139	THR	0	-0.025	-0.025	34.668	0.097	0.097	0.000	0.000	0.000	0.000
91	A	140	GLN	0	0.052	0.031	35.488	0.114	0.114	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.025	-0.016	37.813	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	142	ASP	-1	-0.827	-0.907	40.271	7.617	7.617	0.000	0.000	0.000	0.000
94	A	143	THR	0	-0.020	-0.019	41.766	-0.166	-0.166	0.000	0.000	0.000	0.000
95	A	144	ALA	0	0.007	-0.010	44.928	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	145	GLY	0	-0.050	-0.012	45.248	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	146	ALA	0	-0.023	0.004	42.216	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	147	LYS	1	0.940	0.961	40.997	-7.231	-7.231	0.000	0.000	0.000	0.000
99	A	148	SER	0	-0.018	-0.007	36.154	0.134	0.134	0.000	0.000	0.000	0.000
100	A	149	LYS	1	0.980	0.999	32.562	-9.686	-9.686	0.000	0.000	0.000	0.000
101	A	150	LEU	0	-0.023	0.002	31.131	0.151	0.151	0.000	0.000	0.000	0.000
102	A	151	ALA	0	-0.017	-0.007	26.357	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	152	THR	0	0.018	-0.005	27.984	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	153	TYR	0	-0.032	-0.014	21.727	0.331	0.331	0.000	0.000	0.000	0.000
105	A	154	VAL	0	-0.018	-0.015	24.014	-0.511	-0.511	0.000	0.000	0.000	0.000
106	A	155	ASP	-1	-0.847	-0.901	22.907	13.998	13.998	0.000	0.000	0.000	0.000
107	A	156	ALA	0	-0.014	-0.015	21.525	-0.543	-0.543	0.000	0.000	0.000	0.000
108	A	157	PRO	0	-0.001	0.020	20.860	0.699	0.699	0.000	0.000	0.000	0.000
109	A	158	VAL	0	-0.003	-0.027	14.762	0.117	0.117	0.000	0.000	0.000	0.000
110	A	159	ASP	-1	-0.950	-0.964	18.146	14.920	14.920	0.000	0.000	0.000	0.000
111	A	160	SER	0	0.001	-0.016	16.356	-0.203	-0.203	0.000	0.000	0.000	0.000
112	A	161	VAL	0	-0.032	-0.014	9.842	0.532	0.532	0.000	0.000	0.000	0.000
113	A	162	THR	0	-0.030	-0.006	12.608	-0.777	-0.777	0.000	0.000	0.000	0.000
114	A	163	ILE	0	-0.014	-0.010	7.221	2.014	2.014	0.000	0.000	0.000	0.000
115	A	164	GLY	0	0.022	0.020	10.278	-1.856	-1.856	0.000	0.000	0.000	0.000
116	A	165	SER	0	-0.031	-0.029	10.835	2.126	2.126	0.000	0.000	0.000	0.000
117	A	166	ASP	-1	-0.912	-0.941	11.412	22.514	22.514	0.000	0.000	0.000	0.000
118	A	167	GLY	0	0.022	0.023	8.029	0.752	0.752	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.042	-0.026	6.567	-2.322	-2.322	0.000	0.000	0.000	0.000
120	A	169	TYR	0	-0.063	-0.051	8.780	-1.797	-1.797	0.000	0.000	0.000	0.000
121	A	170	LEU	0	0.015	-0.003	11.160	0.184	0.184	0.000	0.000	0.000	0.000
122	A	171	ASN	0	-0.001	0.003	14.214	-0.449	-0.449	0.000	0.000	0.000	0.000
123	A	172	LEU	0	0.031	0.007	17.131	-0.274	-0.274	0.000	0.000	0.000	0.000
124	A	173	THR	0	0.069	0.023	19.936	-0.663	-0.663	0.000	0.000	0.000	0.000
125	A	174	GLY	0	-0.002	0.011	23.298	-0.273	-0.273	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.011	-0.016	22.472	-0.315	-0.315	0.000	0.000	0.000	0.000
127	A	176	GLY	0	-0.022	-0.020	22.077	-0.327	-0.327	0.000	0.000	0.000	0.000
128	A	177	THR	0	0.019	0.011	16.784	0.736	0.736	0.000	0.000	0.000	0.000
129	A	178	SER	0	0.011	-0.002	15.478	-1.011	-1.011	0.000	0.000	0.000	0.000
130	A	179	PRO	0	-0.007	0.029	12.536	0.980	0.980	0.000	0.000	0.000	0.000
131	A	180	LEU	0	0.012	0.015	7.756	-1.320	-1.320	0.000	0.000	0.000	0.000
132	A	181	ALA	0	0.013	-0.017	10.025	2.217	2.217	0.000	0.000	0.000	0.000
133	A	182	ASN	0	-0.020	-0.003	11.930	-0.341	-0.341	0.000	0.000	0.000	0.000
134	A	183	VAL	0	-0.055	-0.028	13.504	-1.337	-1.337	0.000	0.000	0.000	0.000
135	A	184	LEU	0	-0.020	-0.003	15.221	0.410	0.410	0.000	0.000	0.000	0.000
136	A	185	ARG	1	0.826	0.862	16.172	-13.632	-13.632	0.000	0.000	0.000	0.000
137	A	186	VAL	0	-0.012	-0.002	15.176	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	187	SER	-1	-0.900	-0.923	17.911	13.407	13.407	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:ASP )