FMO DATABASE

FMODB ID: R8Z28

Calculation Name: 3C12-A-Xray372

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: 2023-09-24

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	OptHSide
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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-971850.126686
FMO2-HF: Nuclear repulsion	924227.648062
FMO2-HF: Total energy	-47622.478624
FMO2-MP2: Total energy	-47763.780683

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.
-66.841	-58.86	9.258	-5.472	-11.768	0.091

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 : -0.809 / q_NPA : -0.919

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	-0.075	-0.035	2.309	-24.769	-19.727	8.560	-5.409	-8.193	0.067
4	A	53	LEU	0	0.054	0.021	2.729	-17.519	-14.890	0.696	0.025	-3.350	0.024
5	A	54	LYS	1	0.919	0.957	4.241	-45.349	-45.039	0.002	-0.088	-0.225	0.000
6	A	55	GLY	0	0.060	0.048	6.275	-4.949	-4.949	0.000	0.000	0.000	0.000
7	A	56	ALA	0	0.004	-0.019	8.194	-1.743	-1.743	0.000	0.000	0.000	0.000
8	A	57	ALA	0	-0.056	-0.031	10.395	-2.235	-2.235	0.000	0.000	0.000	0.000
9	A	58	LEU	0	0.002	-0.004	11.153	-1.469	-1.469	0.000	0.000	0.000	0.000
10	A	59	VAL	0	-0.004	0.002	13.449	-1.255	-1.255	0.000	0.000	0.000	0.000
11	A	60	GLY	0	-0.016	0.008	15.764	-0.210	-0.210	0.000	0.000	0.000	0.000
12	A	61	HIS	0	-0.034	0.001	16.451	-1.417	-1.417	0.000	0.000	0.000	0.000
13	A	62	ASN	0	-0.027	-0.028	19.340	0.012	0.012	0.000	0.000	0.000	0.000
14	A	63	VAL	0	-0.023	-0.015	15.541	0.703	0.703	0.000	0.000	0.000	0.000
15	A	64	LEU	0	0.003	0.015	18.905	-0.867	-0.867	0.000	0.000	0.000	0.000
16	A	65	VAL	0	0.031	0.019	17.251	0.951	0.951	0.000	0.000	0.000	0.000
17	A	66	PRO	0	-0.001	-0.001	19.371	-0.930	-0.930	0.000	0.000	0.000	0.000
18	A	67	SER	0	-0.028	-0.023	22.150	0.335	0.335	0.000	0.000	0.000	0.000
19	A	68	ALA	0	0.008	0.021	24.674	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	69	GLN	0	0.006	-0.004	27.167	-0.348	-0.348	0.000	0.000	0.000	0.000
21	A	70	VAL	0	0.019	0.023	27.321	0.534	0.534	0.000	0.000	0.000	0.000
22	A	71	ALA	0	0.005	-0.003	27.749	-0.203	-0.203	0.000	0.000	0.000	0.000
23	A	72	ILE	0	-0.037	0.003	29.661	0.077	0.077	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.733	-0.858	31.124	9.626	9.626	0.000	0.000	0.000	0.000
25	A	74	ALA	0	-0.003	-0.025	32.863	-0.214	-0.214	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.036	-0.016	33.727	-0.324	-0.324	0.000	0.000	0.000	0.000
27	A	76	GLY	0	-0.151	-0.075	34.606	-0.220	-0.220	0.000	0.000	0.000	0.000
28	A	77	SER	0	0.033	0.003	32.732	0.025	0.025	0.000	0.000	0.000	0.000
29	A	78	ALA	0	-0.003	0.017	29.983	0.327	0.327	0.000	0.000	0.000	0.000
30	A	79	LYS	1	0.858	0.930	26.303	-12.242	-12.242	0.000	0.000	0.000	0.000
31	A	80	GLY	0	0.052	0.014	26.889	0.479	0.479	0.000	0.000	0.000	0.000
32	A	81	VAL	0	-0.053	-0.020	25.608	-0.434	-0.434	0.000	0.000	0.000	0.000
33	A	82	VAL	0	0.004	-0.005	27.632	0.282	0.282	0.000	0.000	0.000	0.000
34	A	83	ALA	0	0.011	0.004	27.325	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	84	ALA	0	0.026	0.028	29.433	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	85	THR	0	0.001	-0.007	31.758	0.025	0.025	0.000	0.000	0.000	0.000
37	A	86	SER	0	-0.012	-0.016	33.968	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	87	ALA	0	0.054	0.044	37.338	0.139	0.139	0.000	0.000	0.000	0.000
39	A	88	GLY	0	-0.022	-0.014	39.674	-0.132	-0.132	0.000	0.000	0.000	0.000
40	A	89	PHE	0	-0.043	-0.018	40.001	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	90	VAL	0	-0.010	-0.005	34.702	0.042	0.042	0.000	0.000	0.000	0.000
42	A	91	ASN	0	0.005	0.006	38.136	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	92	PHE	0	0.015	-0.009	32.243	0.176	0.176	0.000	0.000	0.000	0.000
44	A	93	GLU	-1	-0.915	-0.959	36.614	7.866	7.866	0.000	0.000	0.000	0.000
45	A	94	ILE	0	-0.012	-0.012	34.894	0.279	0.279	0.000	0.000	0.000	0.000
46	A	95	THR	0	0.011	0.005	36.201	-0.213	-0.213	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.776	-0.895	36.300	8.255	8.255	0.000	0.000	0.000	0.000
48	A	97	ALA	0	-0.026	-0.016	35.983	0.085	0.085	0.000	0.000	0.000	0.000
49	A	98	ASN	0	-0.061	-0.035	37.049	0.090	0.090	0.000	0.000	0.000	0.000
50	A	99	GLY	0	0.014	0.016	38.660	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	100	THR	0	-0.098	-0.058	39.615	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	101	PHE	0	-0.006	-0.004	40.873	0.199	0.199	0.000	0.000	0.000	0.000
53	A	102	VAL	0	0.004	0.017	39.020	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	103	LYS	1	0.848	0.911	39.900	-7.952	-7.952	0.000	0.000	0.000	0.000
55	A	104	GLN	0	0.015	0.018	40.027	0.090	0.090	0.000	0.000	0.000	0.000
56	A	105	LEU	0	-0.049	-0.017	36.050	-0.140	-0.140	0.000	0.000	0.000	0.000
57	A	106	SER	0	-0.006	-0.026	39.612	0.016	0.016	0.000	0.000	0.000	0.000
58	A	107	VAL	0	-0.043	-0.013	36.385	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	108	PRO	0	0.008	0.010	39.196	0.030	0.030	0.000	0.000	0.000	0.000
60	A	109	ALA	0	0.031	0.004	36.763	0.219	0.219	0.000	0.000	0.000	0.000
61	A	110	SER	0	-0.015	-0.010	37.295	-0.084	-0.084	0.000	0.000	0.000	0.000
62	A	111	ALA	0	0.012	-0.010	37.138	-0.226	-0.226	0.000	0.000	0.000	0.000
63	A	112	ALA	0	-0.034	0.005	33.612	0.162	0.162	0.000	0.000	0.000	0.000
64	A	113	GLY	0	0.028	0.007	30.687	0.031	0.031	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.836	-0.883	25.742	12.432	12.432	0.000	0.000	0.000	0.000
66	A	115	VAL	0	0.015	0.006	29.907	-0.339	-0.339	0.000	0.000	0.000	0.000
67	A	116	SER	0	0.005	0.000	30.079	0.224	0.224	0.000	0.000	0.000	0.000
68	A	117	PHE	0	-0.016	0.003	28.962	-0.361	-0.361	0.000	0.000	0.000	0.000
69	A	118	ALA	0	0.003	-0.023	31.903	0.326	0.326	0.000	0.000	0.000	0.000
70	A	119	TRP	0	-0.003	0.007	33.733	-0.177	-0.177	0.000	0.000	0.000	0.000
71	A	120	ASP	-1	-0.772	-0.863	34.972	8.268	8.268	0.000	0.000	0.000	0.000
72	A	121	GLY	0	0.007	-0.008	36.875	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	122	THR	0	-0.053	-0.049	37.491	-0.181	-0.181	0.000	0.000	0.000	0.000
74	A	123	ASP	-1	-0.715	-0.866	40.857	7.234	7.234	0.000	0.000	0.000	0.000
75	A	124	ALA	0	-0.033	-0.027	42.948	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	125	ASN	0	-0.118	-0.059	45.352	-0.256	-0.256	0.000	0.000	0.000	0.000
77	A	126	GLY	0	-0.015	0.001	45.741	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	127	ASN	0	-0.058	-0.031	45.437	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	128	ARG	1	0.904	0.987	35.681	-8.398	-8.398	0.000	0.000	0.000	0.000
80	A	129	MET	0	0.004	0.008	38.784	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	130	ALA	0	-0.008	-0.004	38.681	0.087	0.087	0.000	0.000	0.000	0.000
82	A	131	ALA	0	0.019	0.033	33.880	0.158	0.158	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.012	-0.015	32.167	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	133	LYS	1	0.834	0.905	25.481	-12.138	-12.138	0.000	0.000	0.000	0.000
85	A	134	TYR	0	-0.008	-0.024	31.143	-0.371	-0.371	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.018	0.031	31.510	0.429	0.429	0.000	0.000	0.000	0.000
87	A	136	ILE	0	-0.024	-0.017	30.162	-0.297	-0.297	0.000	0.000	0.000	0.000
88	A	137	THR	0	0.000	0.003	31.851	0.321	0.321	0.000	0.000	0.000	0.000
89	A	138	ALA	0	0.022	0.019	32.606	-0.225	-0.225	0.000	0.000	0.000	0.000
90	A	139	THR	0	-0.022	-0.019	34.527	0.123	0.123	0.000	0.000	0.000	0.000
91	A	140	GLN	0	0.063	0.030	35.646	0.086	0.086	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.034	-0.015	38.058	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	142	ASP	-1	-0.823	-0.906	40.450	7.669	7.669	0.000	0.000	0.000	0.000
94	A	143	THR	0	-0.025	-0.017	41.971	-0.160	-0.160	0.000	0.000	0.000	0.000
95	A	144	ALA	0	0.023	-0.003	45.123	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	145	GLY	0	-0.058	-0.016	45.468	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	146	ALA	0	-0.014	0.007	42.596	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	147	LYS	1	0.920	0.945	41.198	-7.298	-7.298	0.000	0.000	0.000	0.000
99	A	148	SER	0	0.000	0.000	36.254	0.018	0.018	0.000	0.000	0.000	0.000
100	A	149	LYS	1	0.943	0.986	33.040	-9.617	-9.617	0.000	0.000	0.000	0.000
101	A	150	LEU	0	-0.030	-0.002	31.375	0.156	0.156	0.000	0.000	0.000	0.000
102	A	151	ALA	0	-0.016	-0.006	26.379	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	152	THR	0	0.014	-0.008	27.817	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	153	TYR	0	-0.032	-0.015	21.917	0.328	0.328	0.000	0.000	0.000	0.000
105	A	154	VAL	0	-0.019	-0.013	23.871	-0.491	-0.491	0.000	0.000	0.000	0.000
106	A	155	ASP	-1	-0.852	-0.915	22.796	13.670	13.670	0.000	0.000	0.000	0.000
107	A	156	ALA	0	0.009	-0.006	21.531	-0.549	-0.549	0.000	0.000	0.000	0.000
108	A	157	PRO	0	0.020	0.017	20.873	0.691	0.691	0.000	0.000	0.000	0.000
109	A	158	VAL	0	-0.017	-0.023	14.805	0.139	0.139	0.000	0.000	0.000	0.000
110	A	159	ASP	-1	-0.874	-0.910	18.261	14.238	14.238	0.000	0.000	0.000	0.000
111	A	160	SER	0	0.006	-0.011	16.630	-0.324	-0.324	0.000	0.000	0.000	0.000
112	A	161	VAL	0	-0.027	-0.014	10.104	0.433	0.433	0.000	0.000	0.000	0.000
113	A	162	THR	0	-0.040	-0.014	12.854	-0.895	-0.895	0.000	0.000	0.000	0.000
114	A	163	ILE	0	-0.005	-0.007	8.025	1.809	1.809	0.000	0.000	0.000	0.000
115	A	164	GLY	0	0.022	0.020	10.594	-1.707	-1.707	0.000	0.000	0.000	0.000
116	A	165	SER	0	-0.037	-0.047	11.068	2.084	2.084	0.000	0.000	0.000	0.000
117	A	166	ASP	-1	-0.898	-0.921	11.815	22.166	22.166	0.000	0.000	0.000	0.000
118	A	167	GLY	0	0.022	0.029	8.306	0.747	0.747	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.046	-0.027	6.476	-2.554	-2.554	0.000	0.000	0.000	0.000
120	A	169	TYR	0	-0.054	-0.051	8.913	-1.422	-1.422	0.000	0.000	0.000	0.000
121	A	170	LEU	0	-0.002	-0.005	11.394	0.117	0.117	0.000	0.000	0.000	0.000
122	A	171	ASN	0	-0.013	-0.005	14.315	-0.192	-0.192	0.000	0.000	0.000	0.000
123	A	172	LEU	0	0.023	0.001	17.133	-0.229	-0.229	0.000	0.000	0.000	0.000
124	A	173	THR	0	0.033	-0.009	20.021	-0.420	-0.420	0.000	0.000	0.000	0.000
125	A	174	GLY	0	-0.003	0.012	23.418	-0.256	-0.256	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.016	-0.016	22.328	-0.314	-0.314	0.000	0.000	0.000	0.000
127	A	176	GLY	0	-0.004	0.003	22.146	-0.351	-0.351	0.000	0.000	0.000	0.000
128	A	177	THR	0	0.017	0.006	16.531	0.527	0.527	0.000	0.000	0.000	0.000
129	A	178	SER	0	0.016	0.006	15.417	-0.971	-0.971	0.000	0.000	0.000	0.000
130	A	179	PRO	0	0.013	0.038	12.545	0.865	0.865	0.000	0.000	0.000	0.000
131	A	180	LEU	0	0.002	0.003	7.178	-1.239	-1.239	0.000	0.000	0.000	0.000
132	A	181	ALA	0	0.029	-0.004	9.910	2.306	2.306	0.000	0.000	0.000	0.000
133	A	182	ASN	0	-0.039	-0.011	11.855	-0.705	-0.705	0.000	0.000	0.000	0.000
134	A	183	VAL	0	-0.049	-0.028	13.356	-1.409	-1.409	0.000	0.000	0.000	0.000
135	A	184	LEU	0	-0.010	0.001	15.383	0.454	0.454	0.000	0.000	0.000	0.000
136	A	185	ARG	1	0.800	0.836	16.432	-13.656	-13.656	0.000	0.000	0.000	0.000
137	A	186	VAL	0	0.004	0.007	15.194	-0.253	-0.253	0.000	0.000	0.000	0.000
138	A	187	SER	0	0.016	0.024	18.052	-0.497	-0.497	0.000	0.000	0.000	0.000

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