FMO DATABASE

FMODB ID: VQ591

Calculation Name: 3CG0-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CG0

Chain ID: C

ChEMBL ID:

UniProt ID: Q311G8

Base Structure: X-ray

Registration Date: 2023-09-21

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1030889.455556
FMO2-HF: Nuclear repulsion	982887.006418
FMO2-HF: Total energy	-48002.449138
FMO2-MP2: Total energy	-48141.387127

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:6:ASP)

Summations of interaction energy for fragment #1(C:6: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.
84.015	85.546	-0.01	-0.691	-0.83	0.003

Interaction energy analysis for fragmet #1(C:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.990 / q_NPA : -1.006

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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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	8	PRO	0	-0.043	-0.026	3.822	-3.977	-2.446	-0.010	-0.691	-0.830	0.003
4	C	9	GLY	0	0.064	0.031	6.359	-0.587	-0.587	0.000	0.000	0.000	0.000
5	C	10	VAL	0	-0.028	-0.020	8.043	-2.107	-2.107	0.000	0.000	0.000	0.000
6	C	11	LEU	0	0.009	0.016	11.609	-0.374	-0.374	0.000	0.000	0.000	0.000
7	C	12	ILE	0	-0.007	-0.013	14.734	-0.455	-0.455	0.000	0.000	0.000	0.000
8	C	13	VAL	0	0.000	-0.003	17.929	-0.339	-0.339	0.000	0.000	0.000	0.000
9	C	14	GLU	-1	-0.837	-0.928	21.447	11.597	11.597	0.000	0.000	0.000	0.000
10	C	15	ASP	-1	-0.845	-0.913	23.972	10.017	10.017	0.000	0.000	0.000	0.000
11	C	16	GLY	0	0.000	0.006	27.422	-0.215	-0.215	0.000	0.000	0.000	0.000
12	C	17	ARG	1	0.898	0.914	25.621	-10.191	-10.191	0.000	0.000	0.000	0.000
13	C	18	LEU	0	0.014	0.015	25.109	0.337	0.337	0.000	0.000	0.000	0.000
14	C	19	ALA	0	0.002	0.014	25.147	0.319	0.319	0.000	0.000	0.000	0.000
15	C	20	ALA	0	0.062	0.033	21.615	0.515	0.515	0.000	0.000	0.000	0.000
16	C	21	ALA	0	0.006	0.011	20.341	0.726	0.726	0.000	0.000	0.000	0.000
17	C	22	THR	0	-0.033	-0.035	20.689	0.443	0.443	0.000	0.000	0.000	0.000
18	C	23	LEU	0	0.014	-0.002	18.809	0.491	0.491	0.000	0.000	0.000	0.000
19	C	24	ARG	1	0.793	0.880	13.268	-18.437	-18.437	0.000	0.000	0.000	0.000
20	C	25	ILE	0	-0.002	0.003	15.962	0.955	0.955	0.000	0.000	0.000	0.000
21	C	26	GLN	0	-0.062	-0.041	16.750	0.793	0.793	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.003	-0.003	13.083	0.659	0.659	0.000	0.000	0.000	0.000
23	C	28	GLU	-1	-0.730	-0.858	11.848	22.113	22.113	0.000	0.000	0.000	0.000
24	C	29	SER	0	-0.114	-0.063	12.186	0.812	0.812	0.000	0.000	0.000	0.000
25	C	30	LEU	0	-0.103	-0.045	12.664	-0.097	-0.097	0.000	0.000	0.000	0.000
26	C	31	GLY	0	-0.015	0.001	8.797	1.381	1.381	0.000	0.000	0.000	0.000
27	C	32	TYR	0	-0.084	-0.049	7.456	3.521	3.521	0.000	0.000	0.000	0.000
28	C	33	ASP	-1	-0.857	-0.913	6.349	28.323	28.323	0.000	0.000	0.000	0.000
29	C	34	VAL	0	-0.062	-0.031	8.237	-1.489	-1.489	0.000	0.000	0.000	0.000
30	C	35	LEU	0	0.011	0.021	7.967	-0.790	-0.790	0.000	0.000	0.000	0.000
31	C	36	GLY	0	-0.001	-0.007	11.967	-0.998	-0.998	0.000	0.000	0.000	0.000
32	C	37	VAL	0	-0.056	-0.028	15.734	0.255	0.255	0.000	0.000	0.000	0.000
33	C	38	PHE	0	-0.002	-0.001	17.332	-0.331	-0.331	0.000	0.000	0.000	0.000
34	C	39	ASP	-1	-0.798	-0.897	21.890	11.052	11.052	0.000	0.000	0.000	0.000
35	C	40	ASN	0	0.017	0.013	25.446	-0.113	-0.113	0.000	0.000	0.000	0.000
36	C	41	GLY	0	0.053	0.010	24.678	0.382	0.382	0.000	0.000	0.000	0.000
37	C	42	GLU	-1	-0.924	-0.981	24.560	9.967	9.967	0.000	0.000	0.000	0.000
38	C	43	GLU	-1	-0.883	-0.943	23.357	12.143	12.143	0.000	0.000	0.000	0.000
39	C	44	ALA	0	0.041	0.029	20.473	0.432	0.432	0.000	0.000	0.000	0.000
40	C	45	VAL	0	-0.015	-0.017	19.953	0.584	0.584	0.000	0.000	0.000	0.000
41	C	46	ARG	1	0.828	0.908	21.566	-11.253	-11.253	0.000	0.000	0.000	0.000
42	C	47	CYS	0	-0.015	-0.003	18.289	0.062	0.062	0.000	0.000	0.000	0.000
43	C	48	ALA	0	0.005	0.004	16.530	0.728	0.728	0.000	0.000	0.000	0.000
44	C	49	PRO	0	-0.013	-0.016	15.564	1.023	1.023	0.000	0.000	0.000	0.000
45	C	50	ASP	-1	-0.937	-0.955	15.717	15.219	15.219	0.000	0.000	0.000	0.000
46	C	51	LEU	0	-0.091	-0.046	12.714	0.797	0.797	0.000	0.000	0.000	0.000
47	C	52	ARG	1	0.887	0.952	9.873	-21.795	-21.795	0.000	0.000	0.000	0.000
48	C	53	PRO	0	0.015	0.019	9.910	1.720	1.720	0.000	0.000	0.000	0.000
49	C	54	ASP	-1	-0.855	-0.927	7.301	31.668	31.668	0.000	0.000	0.000	0.000
50	C	55	ILE	0	-0.061	-0.044	10.641	-1.238	-1.238	0.000	0.000	0.000	0.000
51	C	56	ALA	0	0.010	0.016	13.614	0.152	0.152	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.046	-0.017	16.112	-0.511	-0.511	0.000	0.000	0.000	0.000
53	C	58	VAL	0	0.028	0.008	18.609	-0.244	-0.244	0.000	0.000	0.000	0.000
54	C	59	ASP	-1	-0.795	-0.871	22.103	10.874	10.874	0.000	0.000	0.000	0.000
55	C	60	ILE	0	-0.032	-0.040	25.270	-0.195	-0.195	0.000	0.000	0.000	0.000
56	C	61	MET	0	-0.064	-0.040	27.909	-0.297	-0.297	0.000	0.000	0.000	0.000
57	C	62	LEU	0	-0.013	0.016	25.013	-0.227	-0.227	0.000	0.000	0.000	0.000
58	C	63	CYS	0	-0.052	-0.024	29.526	-0.334	-0.334	0.000	0.000	0.000	0.000
59	C	64	GLY	0	0.037	0.012	31.444	0.178	0.178	0.000	0.000	0.000	0.000
60	C	65	ALA	0	-0.051	-0.015	30.734	-0.137	-0.137	0.000	0.000	0.000	0.000
61	C	66	LEU	0	0.015	0.011	27.404	-0.076	-0.076	0.000	0.000	0.000	0.000
62	C	67	ASP	-1	-0.727	-0.825	29.746	9.649	9.649	0.000	0.000	0.000	0.000
63	C	68	GLY	0	0.055	0.044	26.785	0.322	0.322	0.000	0.000	0.000	0.000
64	C	69	VAL	0	-0.005	-0.016	26.294	0.418	0.418	0.000	0.000	0.000	0.000
65	C	70	GLU	-1	-0.844	-0.914	27.568	9.618	9.618	0.000	0.000	0.000	0.000
66	C	71	THR	0	-0.010	-0.012	23.114	0.159	0.159	0.000	0.000	0.000	0.000
67	C	72	ALA	0	0.010	0.002	22.775	0.408	0.408	0.000	0.000	0.000	0.000
68	C	73	ALA	0	-0.026	-0.016	23.365	0.304	0.304	0.000	0.000	0.000	0.000
69	C	74	ARG	1	0.796	0.877	24.861	-10.047	-10.047	0.000	0.000	0.000	0.000
70	C	75	LEU	0	0.008	0.010	18.831	0.226	0.226	0.000	0.000	0.000	0.000
71	C	76	ALA	0	0.022	0.004	19.962	0.540	0.540	0.000	0.000	0.000	0.000
72	C	77	ALA	0	-0.060	-0.020	21.527	0.161	0.161	0.000	0.000	0.000	0.000
73	C	78	GLY	0	-0.028	-0.015	22.760	-0.031	-0.031	0.000	0.000	0.000	0.000
74	C	79	CYS	0	-0.058	-0.026	17.362	-0.011	-0.011	0.000	0.000	0.000	0.000
75	C	80	ASN	0	-0.037	-0.009	16.538	0.192	0.192	0.000	0.000	0.000	0.000
76	C	81	LEU	0	0.035	0.033	14.821	0.696	0.696	0.000	0.000	0.000	0.000
77	C	82	PRO	0	-0.004	0.003	14.885	-1.146	-1.146	0.000	0.000	0.000	0.000
78	C	83	ILE	0	0.028	0.005	17.183	0.262	0.262	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.017	0.003	17.145	-0.351	-0.351	0.000	0.000	0.000	0.000
80	C	85	PHE	0	-0.002	-0.002	20.537	-0.039	-0.039	0.000	0.000	0.000	0.000
81	C	86	ILE	0	-0.001	-0.002	20.417	0.056	0.056	0.000	0.000	0.000	0.000
82	C	87	THR	0	0.008	-0.017	24.317	-0.363	-0.363	0.000	0.000	0.000	0.000
83	C	88	SER	0	0.023	0.000	28.044	-0.010	-0.010	0.000	0.000	0.000	0.000
84	C	89	SER	0	-0.005	0.003	31.070	-0.286	-0.286	0.000	0.000	0.000	0.000
85	C	90	GLN	0	0.029	-0.004	33.566	0.320	0.320	0.000	0.000	0.000	0.000
86	C	91	ASP	-1	-0.870	-0.922	35.879	7.962	7.962	0.000	0.000	0.000	0.000
87	C	92	VAL	0	0.046	0.014	35.905	0.223	0.223	0.000	0.000	0.000	0.000
88	C	93	GLU	-1	-0.920	-0.960	36.603	7.754	7.754	0.000	0.000	0.000	0.000
89	C	94	THR	0	-0.034	-0.030	32.900	0.201	0.201	0.000	0.000	0.000	0.000
90	C	95	PHE	0	0.057	0.020	29.900	0.310	0.310	0.000	0.000	0.000	0.000
91	C	96	GLN	0	-0.054	-0.019	32.786	0.330	0.330	0.000	0.000	0.000	0.000
92	C	97	ARG	1	0.792	0.862	33.093	-8.957	-8.957	0.000	0.000	0.000	0.000
93	C	98	ALA	0	0.035	0.029	28.605	0.171	0.171	0.000	0.000	0.000	0.000
94	C	99	LYS	1	0.919	0.958	28.583	-8.821	-8.821	0.000	0.000	0.000	0.000
95	C	100	ARG	1	0.897	0.947	29.667	-8.639	-8.639	0.000	0.000	0.000	0.000
96	C	101	VAL	0	-0.015	0.013	24.985	-0.047	-0.047	0.000	0.000	0.000	0.000
97	C	102	ASN	0	-0.079	-0.035	25.329	0.301	0.301	0.000	0.000	0.000	0.000
98	C	103	PRO	0	-0.006	0.022	22.970	0.437	0.437	0.000	0.000	0.000	0.000
99	C	104	PHE	0	-0.011	-0.010	20.048	-0.133	-0.133	0.000	0.000	0.000	0.000
100	C	105	GLY	0	0.002	-0.010	22.103	-0.272	-0.272	0.000	0.000	0.000	0.000
101	C	106	TYR	0	-0.030	-0.026	23.872	-0.049	-0.049	0.000	0.000	0.000	0.000
102	C	107	LEU	0	0.006	0.003	20.298	-0.012	-0.012	0.000	0.000	0.000	0.000
103	C	108	ALA	0	-0.008	0.019	24.431	-0.127	-0.127	0.000	0.000	0.000	0.000
104	C	109	LYS	1	0.778	0.863	25.814	-11.158	-11.158	0.000	0.000	0.000	0.000
105	C	110	PRO	0	-0.035	-0.039	26.540	-0.404	-0.404	0.000	0.000	0.000	0.000
106	C	111	VAL	0	0.041	0.035	20.954	-0.144	-0.144	0.000	0.000	0.000	0.000
107	C	112	ALA	0	0.026	0.033	23.191	0.166	0.166	0.000	0.000	0.000	0.000
108	C	113	ALA	0	0.062	0.008	18.356	0.340	0.340	0.000	0.000	0.000	0.000
109	C	114	ASP	-1	-0.843	-0.929	18.215	15.133	15.133	0.000	0.000	0.000	0.000
110	C	115	THR	0	-0.012	-0.006	19.253	0.315	0.315	0.000	0.000	0.000	0.000
111	C	116	LEU	0	-0.011	0.008	16.339	0.248	0.248	0.000	0.000	0.000	0.000
112	C	117	HIS	0	-0.004	-0.002	11.299	-0.060	-0.060	0.000	0.000	0.000	0.000
113	C	118	ARG	1	0.859	0.905	14.711	-18.865	-18.865	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.036	-0.031	17.178	-0.141	-0.141	0.000	0.000	0.000	0.000
115	C	120	ILE	0	0.040	0.022	11.802	-0.294	-0.294	0.000	0.000	0.000	0.000
116	C	121	GLU	-1	-0.784	-0.858	11.923	24.181	24.181	0.000	0.000	0.000	0.000
117	C	122	MET	0	-0.060	-0.041	13.605	-0.122	-0.122	0.000	0.000	0.000	0.000
118	C	123	ALA	0	-0.027	0.000	15.880	-0.433	-0.433	0.000	0.000	0.000	0.000
119	C	124	ILE	0	0.048	0.014	9.751	-0.384	-0.384	0.000	0.000	0.000	0.000
120	C	125	HIS	0	-0.015	-0.002	13.240	0.947	0.947	0.000	0.000	0.000	0.000
121	C	126	LYS	1	0.896	0.953	14.255	-14.335	-14.335	0.000	0.000	0.000	0.000
122	C	127	LYS	1	0.841	0.925	14.303	-16.952	-16.952	0.000	0.000	0.000	0.000
123	C	128	LYS	1	0.967	0.978	8.526	-29.574	-29.574	0.000	0.000	0.000	0.000
124	C	129	LEU	0	-0.056	-0.024	14.332	-0.621	-0.621	0.000	0.000	0.000	0.000
125	C	130	GLU	-1	-0.930	-0.976	17.542	13.482	13.482	0.000	0.000	0.000	0.000
126	C	131	GLU	-1	-0.946	-0.943	14.800	17.580	17.580	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:ASP)