FMO DATABASE

FMODB ID: JQ989

Calculation Name: 3CT6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CT6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CIV6

Base Structure: X-ray

Registration Date: 2023-09-23

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1115005.179058
FMO2-HF: Nuclear repulsion	1064433.575818
FMO2-HF: Total energy	-50571.60324
FMO2-MP2: Total energy	-50718.111593

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:1:MET)

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

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.
-9.564	-4.407	3.505	-2.883	-5.78	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.015

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

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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	3	TYR	0	0.024	-0.008	2.942	-4.011	-0.439	0.268	-1.331	-2.509	0.002
4	A	4	GLY	0	0.051	0.027	6.160	0.502	0.502	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.085	-0.033	9.837	-0.196	-0.196	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.053	0.027	12.921	0.126	0.126	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.040	-0.022	15.338	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.060	0.030	18.429	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.052	-0.065	20.999	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.010	-0.012	24.680	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.046	0.010	27.871	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.044	0.028	27.666	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.932	-0.972	28.155	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.004	-0.004	26.048	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.024	0.025	23.707	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.016	-0.014	24.003	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.014	-0.016	25.853	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.022	0.015	21.771	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.928	0.977	19.016	0.110	0.110	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.924	0.955	22.378	0.086	0.086	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.015	0.012	24.741	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.018	0.004	18.270	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.790	0.877	16.361	0.115	0.115	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-1.002	-0.984	21.956	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.085	-0.039	20.070	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.006	0.000	16.835	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.943	0.981	18.450	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.092	-0.084	15.161	0.078	0.078	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.031	0.018	12.534	0.044	0.044	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.045	0.020	10.690	0.059	0.059	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.031	-0.014	12.735	-0.132	-0.132	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.057	-0.029	15.333	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.005	-0.016	17.463	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.014	0.011	20.487	0.036	0.036	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.066	0.001	22.913	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.028	0.010	25.808	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.002	0.014	27.494	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.825	-0.897	27.961	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.096	-0.062	30.440	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.005	0.001	32.642	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.876	-0.911	33.961	-0.086	-0.086	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.017	-0.011	31.595	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.017	-0.019	29.697	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.013	-0.002	24.196	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.000	-0.045	25.075	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.070	0.037	19.772	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.828	-0.915	21.451	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.817	0.910	22.222	0.110	0.110	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.020	-0.012	18.072	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.053	0.038	16.359	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.067	-0.047	17.574	0.034	0.034	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.005	0.015	18.280	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.006	0.010	12.517	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.797	-0.904	13.606	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-1.011	-1.002	14.737	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.076	-0.048	11.474	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.871	-0.923	10.955	0.272	0.272	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.075	-0.023	6.972	0.269	0.269	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.836	-0.920	4.793	1.338	1.480	-0.001	-0.005	-0.136	0.000
60	A	60	ASN	0	-0.068	-0.036	2.547	-6.204	-4.888	3.239	-1.535	-3.021	-0.018
61	A	61	LEU	0	-0.009	0.001	5.517	0.243	0.243	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.015	0.003	8.192	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.005	-0.009	10.933	0.207	0.207	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.009	-0.001	13.972	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.067	0.015	17.615	0.046	0.046	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.740	-0.789	20.961	-0.236	-0.236	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.058	-0.043	24.651	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.086	0.033	25.221	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.007	-0.019	25.637	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.071	-0.028	22.831	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.759	0.862	16.670	0.516	0.516	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.046	0.019	20.711	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.010	-0.027	21.317	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.015	0.010	16.328	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.798	-0.870	16.668	-0.527	-0.527	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.000	0.001	17.286	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.009	-0.012	15.316	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.008	-0.012	12.242	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.980	-0.987	13.122	-0.318	-0.318	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.135	-0.059	15.589	0.059	0.059	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.041	-0.042	11.264	0.049	0.049	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.913	-0.939	9.532	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.763	0.898	7.460	-0.189	-0.189	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.905	-0.943	4.040	-2.079	-1.952	-0.001	-0.012	-0.114	0.000
85	A	85	LEU	0	-0.023	-0.020	6.860	-0.181	-0.181	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.042	-0.015	8.188	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.001	-0.005	10.563	0.086	0.086	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.008	-0.006	11.507	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.016	-0.007	16.293	0.045	0.045	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.076	0.042	18.352	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.001	0.008	21.018	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.002	0.004	20.597	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.039	0.008	21.404	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.841	-0.929	22.259	-0.279	-0.279	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.031	0.015	19.772	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.034	0.023	17.277	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.014	0.006	17.601	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.014	-0.023	18.179	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.004	-0.006	13.715	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.001	-0.019	14.012	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.006	0.010	15.384	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.035	-0.020	14.231	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.009	-0.006	8.476	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.782	-0.872	11.958	-0.138	-0.138	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.063	-0.020	14.571	0.064	0.064	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.015	-0.004	10.932	0.050	0.050	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.060	-0.015	10.774	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.031	0.001	8.025	-0.168	-0.168	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.118	0.039	6.211	0.094	0.094	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.977	-0.998	8.291	-0.756	-0.756	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.026	0.016	11.153	0.134	0.134	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.020	0.001	9.711	0.102	0.102	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.897	0.957	9.279	1.632	1.632	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.897	-0.924	13.941	-0.417	-0.417	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.072	-0.053	16.345	0.109	0.109	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.010	0.008	14.500	0.062	0.062	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.931	-0.936	18.190	-0.392	-0.392	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.860	0.918	19.538	0.436	0.436	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.113	-0.062	20.803	0.028	0.028	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.008	0.017	20.054	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.033	-0.015	22.169	0.037	0.037	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.846	-0.915	23.916	-0.258	-0.258	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.756	0.872	22.126	0.364	0.364	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.901	0.924	26.001	0.209	0.209	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.046	-0.016	29.272	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.023	0.002	27.874	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.005	-0.007	30.921	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.001	0.003	32.781	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.050	-0.032	36.008	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.014	0.024	38.219	0.006	0.006	0.000	0.000	0.000	0.000

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