FMO DATABASE

FMODB ID: QVR6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-969955.701327
FMO2-HF: Nuclear repulsion	922332.538803
FMO2-HF: Total energy	-47623.162524
FMO2-MP2: Total energy	-47764.356926

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.
-81.863	-80.055	16.297	-7.048	-11.056	0.095

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 : -0.827 / q_NPA : -0.924

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	0.040	0.028	2.226	-19.509	-16.527	7.346	-4.125	-6.202	0.052
4	A	53	LEU	0	0.029	0.017	1.858	-28.581	-30.462	8.936	-2.641	-4.414	0.041
5	A	54	LYS	1	0.892	0.931	3.874	-50.944	-50.237	0.015	-0.282	-0.440	0.002
6	A	55	GLY	0	0.056	0.039	5.660	-6.318	-6.318	0.000	0.000	0.000	0.000
7	A	56	ALA	0	0.019	-0.002	7.662	-3.985	-3.985	0.000	0.000	0.000	0.000
8	A	57	ALA	0	-0.063	-0.031	9.954	-2.632	-2.632	0.000	0.000	0.000	0.000
9	A	58	LEU	0	0.004	-0.001	11.123	-1.893	-1.893	0.000	0.000	0.000	0.000
10	A	59	VAL	0	-0.016	-0.005	13.597	-1.382	-1.382	0.000	0.000	0.000	0.000
11	A	60	GLY	0	-0.026	0.000	15.800	-0.240	-0.240	0.000	0.000	0.000	0.000
12	A	61	HIS	0	-0.037	0.001	16.209	-1.542	-1.542	0.000	0.000	0.000	0.000
13	A	62	ASN	0	-0.028	-0.033	19.231	0.077	0.077	0.000	0.000	0.000	0.000
14	A	63	VAL	0	-0.007	-0.005	15.256	0.708	0.708	0.000	0.000	0.000	0.000
15	A	64	LEU	0	-0.004	0.012	18.661	-0.805	-0.805	0.000	0.000	0.000	0.000
16	A	65	VAL	0	0.026	0.006	17.396	1.059	1.059	0.000	0.000	0.000	0.000
17	A	66	PRO	0	-0.027	-0.012	19.386	-0.939	-0.939	0.000	0.000	0.000	0.000
18	A	67	SER	0	-0.034	-0.023	22.164	0.306	0.306	0.000	0.000	0.000	0.000
19	A	68	ALA	0	0.014	0.024	24.811	-0.363	-0.363	0.000	0.000	0.000	0.000
20	A	69	GLN	0	-0.018	-0.010	27.033	-0.304	-0.304	0.000	0.000	0.000	0.000
21	A	70	VAL	0	0.027	0.025	27.245	0.542	0.542	0.000	0.000	0.000	0.000
22	A	71	ALA	0	0.007	-0.004	27.596	-0.177	-0.177	0.000	0.000	0.000	0.000
23	A	72	ILE	0	-0.035	-0.002	29.536	0.072	0.072	0.000	0.000	0.000	0.000
24	A	73	ASP	-1	-0.762	-0.871	31.214	9.763	9.763	0.000	0.000	0.000	0.000
25	A	74	ALA	0	0.001	-0.013	33.013	-0.233	-0.233	0.000	0.000	0.000	0.000
26	A	75	THR	0	0.005	-0.004	33.653	-0.324	-0.324	0.000	0.000	0.000	0.000
27	A	76	GLY	0	-0.100	-0.024	33.658	-0.206	-0.206	0.000	0.000	0.000	0.000
28	A	77	SER	0	0.012	-0.004	32.591	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	78	ALA	0	0.007	0.027	29.825	0.371	0.371	0.000	0.000	0.000	0.000
30	A	79	LYS	1	0.870	0.918	26.046	-12.471	-12.471	0.000	0.000	0.000	0.000
31	A	80	GLY	0	0.042	0.019	26.538	0.492	0.492	0.000	0.000	0.000	0.000
32	A	81	VAL	0	-0.037	-0.005	25.222	-0.450	-0.450	0.000	0.000	0.000	0.000
33	A	82	VAL	0	0.017	0.007	27.508	0.238	0.238	0.000	0.000	0.000	0.000
34	A	83	ALA	0	0.014	0.014	27.445	-0.116	-0.116	0.000	0.000	0.000	0.000
35	A	84	ALA	0	0.027	0.022	29.455	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	85	THR	0	-0.013	-0.025	32.016	0.050	0.050	0.000	0.000	0.000	0.000
37	A	86	SER	0	-0.017	-0.015	34.328	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	87	ALA	0	0.042	0.038	37.849	0.139	0.139	0.000	0.000	0.000	0.000
39	A	88	GLY	0	0.005	-0.009	40.314	-0.125	-0.125	0.000	0.000	0.000	0.000
40	A	89	PHE	0	-0.050	-0.014	39.859	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	90	VAL	0	-0.001	0.005	34.635	0.057	0.057	0.000	0.000	0.000	0.000
42	A	91	ASN	0	0.016	0.027	38.018	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	92	PHE	0	0.016	-0.013	32.084	0.231	0.231	0.000	0.000	0.000	0.000
44	A	93	GLU	-1	-0.901	-0.949	36.546	8.000	8.000	0.000	0.000	0.000	0.000
45	A	94	ILE	0	0.000	-0.006	34.841	0.345	0.345	0.000	0.000	0.000	0.000
46	A	95	THR	0	0.022	0.007	36.034	-0.212	-0.212	0.000	0.000	0.000	0.000
47	A	96	ASP	-1	-0.751	-0.861	36.171	8.320	8.320	0.000	0.000	0.000	0.000
48	A	97	ALA	0	-0.024	-0.021	35.702	0.118	0.118	0.000	0.000	0.000	0.000
49	A	98	ASN	0	-0.098	-0.053	36.720	0.067	0.067	0.000	0.000	0.000	0.000
50	A	99	GLY	0	-0.002	0.009	38.593	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	100	THR	0	-0.064	-0.048	39.495	-0.197	-0.197	0.000	0.000	0.000	0.000
52	A	101	PHE	0	-0.012	-0.009	40.739	0.205	0.205	0.000	0.000	0.000	0.000
53	A	102	VAL	0	-0.017	0.003	38.930	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	103	LYS	1	0.834	0.893	39.645	-8.019	-8.019	0.000	0.000	0.000	0.000
55	A	104	GLN	0	-0.002	0.008	39.880	0.062	0.062	0.000	0.000	0.000	0.000
56	A	105	LEU	0	-0.012	0.004	36.265	-0.153	-0.153	0.000	0.000	0.000	0.000
57	A	106	SER	0	-0.017	-0.037	39.651	0.011	0.011	0.000	0.000	0.000	0.000
58	A	107	VAL	0	-0.015	0.007	35.927	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	108	PRO	0	-0.003	-0.003	38.816	0.021	0.021	0.000	0.000	0.000	0.000
60	A	109	ALA	0	0.027	0.007	37.102	0.233	0.233	0.000	0.000	0.000	0.000
61	A	110	SER	0	-0.012	-0.011	38.399	-0.118	-0.118	0.000	0.000	0.000	0.000
62	A	111	ALA	0	-0.004	-0.010	37.210	-0.208	-0.208	0.000	0.000	0.000	0.000
63	A	112	ALA	0	-0.007	0.014	34.019	0.112	0.112	0.000	0.000	0.000	0.000
64	A	113	GLY	0	0.021	0.007	31.338	0.015	0.015	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.821	-0.871	25.683	12.731	12.731	0.000	0.000	0.000	0.000
66	A	115	VAL	0	-0.001	-0.004	29.991	-0.307	-0.307	0.000	0.000	0.000	0.000
67	A	116	SER	0	0.007	-0.007	29.805	0.171	0.171	0.000	0.000	0.000	0.000
68	A	117	PHE	0	-0.013	-0.003	28.597	-0.368	-0.368	0.000	0.000	0.000	0.000
69	A	118	ALA	0	0.007	-0.017	31.306	0.366	0.366	0.000	0.000	0.000	0.000
70	A	119	TRP	0	-0.020	-0.011	33.452	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	120	ASP	-1	-0.769	-0.854	34.800	8.371	8.371	0.000	0.000	0.000	0.000
72	A	121	GLY	0	0.033	0.021	36.670	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	122	THR	0	-0.064	-0.052	37.284	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	123	ASP	-1	-0.690	-0.840	40.483	7.260	7.260	0.000	0.000	0.000	0.000
75	A	124	ALA	0	-0.044	-0.026	42.899	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	125	ASN	0	-0.119	-0.067	45.053	-0.229	-0.229	0.000	0.000	0.000	0.000
77	A	126	GLY	0	-0.002	0.010	45.141	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	127	ASN	0	-0.075	-0.046	45.412	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	128	ARG	1	0.830	0.899	35.901	-8.448	-8.448	0.000	0.000	0.000	0.000
80	A	129	MET	0	0.000	0.010	38.556	-0.167	-0.167	0.000	0.000	0.000	0.000
81	A	130	ALA	0	0.011	0.006	38.725	0.085	0.085	0.000	0.000	0.000	0.000
82	A	131	ALA	0	0.008	0.022	33.958	0.178	0.178	0.000	0.000	0.000	0.000
83	A	132	GLY	0	-0.002	-0.004	32.540	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	133	LYS	1	0.834	0.909	25.444	-12.146	-12.146	0.000	0.000	0.000	0.000
85	A	134	TYR	0	-0.012	-0.019	31.448	-0.391	-0.391	0.000	0.000	0.000	0.000
86	A	135	GLY	0	0.033	0.031	31.672	0.423	0.423	0.000	0.000	0.000	0.000
87	A	136	ILE	0	-0.017	-0.015	29.884	-0.220	-0.220	0.000	0.000	0.000	0.000
88	A	137	THR	0	-0.035	-0.018	32.233	0.239	0.239	0.000	0.000	0.000	0.000
89	A	138	ALA	0	0.041	0.043	32.345	-0.275	-0.275	0.000	0.000	0.000	0.000
90	A	139	THR	0	-0.025	-0.031	34.214	0.133	0.133	0.000	0.000	0.000	0.000
91	A	140	GLN	0	0.055	0.030	35.966	0.044	0.044	0.000	0.000	0.000	0.000
92	A	141	THR	0	-0.052	-0.037	38.112	-0.238	-0.238	0.000	0.000	0.000	0.000
93	A	142	ASP	-1	-0.754	-0.873	40.813	7.621	7.621	0.000	0.000	0.000	0.000
94	A	143	THR	0	-0.014	-0.018	42.273	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	144	ALA	0	-0.086	-0.041	45.308	-0.136	-0.136	0.000	0.000	0.000	0.000
96	A	145	GLY	0	-0.012	0.006	45.394	-0.177	-0.177	0.000	0.000	0.000	0.000
97	A	146	ALA	0	-0.041	-0.004	42.500	0.005	0.005	0.000	0.000	0.000	0.000
98	A	147	LYS	1	0.912	0.935	40.624	-7.320	-7.320	0.000	0.000	0.000	0.000
99	A	148	SER	0	0.009	0.006	35.654	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	149	LYS	1	0.925	0.964	32.676	-9.707	-9.707	0.000	0.000	0.000	0.000
101	A	150	LEU	0	-0.036	-0.009	31.261	0.100	0.100	0.000	0.000	0.000	0.000
102	A	151	ALA	0	-0.012	-0.004	26.042	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	152	THR	0	0.006	-0.012	27.777	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	153	TYR	0	-0.025	-0.019	21.849	0.299	0.299	0.000	0.000	0.000	0.000
105	A	154	VAL	0	-0.017	-0.001	24.055	-0.390	-0.390	0.000	0.000	0.000	0.000
106	A	155	ASP	-1	-0.814	-0.871	22.733	13.960	13.960	0.000	0.000	0.000	0.000
107	A	156	ALA	0	0.020	0.001	21.462	-0.591	-0.591	0.000	0.000	0.000	0.000
108	A	157	PRO	0	0.013	0.015	20.633	0.717	0.717	0.000	0.000	0.000	0.000
109	A	158	VAL	0	-0.021	-0.018	14.703	0.064	0.064	0.000	0.000	0.000	0.000
110	A	159	ASP	-1	-0.858	-0.894	18.151	14.185	14.185	0.000	0.000	0.000	0.000
111	A	160	SER	0	-0.003	-0.015	16.894	-0.414	-0.414	0.000	0.000	0.000	0.000
112	A	161	VAL	0	-0.015	-0.013	10.160	0.677	0.677	0.000	0.000	0.000	0.000
113	A	162	THR	0	-0.029	-0.009	12.894	-1.230	-1.230	0.000	0.000	0.000	0.000
114	A	163	ILE	0	-0.007	-0.021	7.557	2.264	2.264	0.000	0.000	0.000	0.000
115	A	164	GLY	0	0.018	0.010	10.976	-2.218	-2.218	0.000	0.000	0.000	0.000
116	A	165	SER	0	-0.038	-0.044	11.182	2.158	2.158	0.000	0.000	0.000	0.000
117	A	166	ASP	-1	-0.871	-0.899	12.349	21.397	21.397	0.000	0.000	0.000	0.000
118	A	167	GLY	0	0.002	0.016	8.750	0.531	0.531	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.056	-0.022	6.271	-1.734	-1.734	0.000	0.000	0.000	0.000
120	A	169	TYR	0	-0.050	-0.046	8.840	-1.026	-1.026	0.000	0.000	0.000	0.000
121	A	170	LEU	0	0.018	0.011	11.411	0.100	0.100	0.000	0.000	0.000	0.000
122	A	171	ASN	0	-0.017	0.005	14.092	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	172	LEU	0	0.038	0.013	16.931	-0.094	-0.094	0.000	0.000	0.000	0.000
124	A	173	THR	0	0.016	-0.025	19.908	-0.444	-0.444	0.000	0.000	0.000	0.000
125	A	174	GLY	0	-0.015	0.006	23.373	-0.249	-0.249	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.010	-0.015	22.277	-0.326	-0.326	0.000	0.000	0.000	0.000
127	A	176	GLY	0	-0.002	0.001	21.963	-0.353	-0.353	0.000	0.000	0.000	0.000
128	A	177	THR	0	-0.007	-0.008	16.525	0.424	0.424	0.000	0.000	0.000	0.000
129	A	178	SER	0	0.024	0.020	15.051	-1.095	-1.095	0.000	0.000	0.000	0.000
130	A	179	PRO	0	0.019	0.021	12.316	0.994	0.994	0.000	0.000	0.000	0.000
131	A	180	LEU	0	-0.020	-0.014	6.727	-1.390	-1.390	0.000	0.000	0.000	0.000
132	A	181	ALA	0	-0.025	-0.024	9.258	3.182	3.182	0.000	0.000	0.000	0.000
133	A	182	ASN	0	-0.017	-0.008	11.944	-0.349	-0.349	0.000	0.000	0.000	0.000
134	A	183	VAL	0	0.001	0.006	13.097	-1.419	-1.419	0.000	0.000	0.000	0.000
135	A	184	LEU	0	-0.019	0.003	15.282	0.503	0.503	0.000	0.000	0.000	0.000
136	A	185	ARG	1	0.781	0.826	16.499	-13.923	-13.923	0.000	0.000	0.000	0.000
137	A	186	VAL	0	0.044	0.031	15.125	-0.175	-0.175	0.000	0.000	0.000	0.000
138	A	187	SER	0	-0.057	-0.053	17.754	-0.791	-0.791	0.000	0.000	0.000	0.000

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