FMO DATABASE

FMODB ID: LN359

Calculation Name: 3CO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CO1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UPY8

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	OptH
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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1268768.932098
FMO2-HF: Nuclear repulsion	1214150.233517
FMO2-HF: Total energy	-54618.698581
FMO2-MP2: Total energy	-54775.291201

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:GLY)

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

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.
0.547	1.354	-0.006	-0.35	-0.45	0.001

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.014

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	1	MET	0	-0.047	-0.026	3.795	-0.364	0.443	-0.006	-0.350	-0.450	0.001
4	A	2	ALA	0	-0.011	-0.001	6.653	0.321	0.321	0.000	0.000	0.000	0.000
5	A	3	VAL	0	-0.001	0.012	9.315	0.063	0.063	0.000	0.000	0.000	0.000
6	A	4	ASN	0	0.004	0.006	12.317	0.069	0.069	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.004	0.008	15.333	0.041	0.041	0.000	0.000	0.000	0.000
8	A	6	TYR	0	-0.033	-0.056	18.073	0.007	0.007	0.000	0.000	0.000	0.000
9	A	7	SER	0	-0.047	-0.035	21.899	0.010	0.010	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.024	0.009	24.716	0.008	0.008	0.000	0.000	0.000	0.000
11	A	9	SER	0	-0.008	0.010	20.556	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	10	VAL	0	0.031	0.017	22.820	0.012	0.012	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.051	-0.031	21.512	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	12	SER	0	0.032	0.025	23.421	0.017	0.017	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.920	-0.952	25.425	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	14	ASN	0	0.000	-0.015	27.265	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.057	0.038	25.494	0.008	0.008	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.028	0.025	29.060	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.936	0.946	30.454	0.075	0.075	0.000	0.000	0.000	0.000
20	A	18	HIS	0	-0.023	0.000	30.848	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.793	-0.904	29.060	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	20	MET	0	-0.040	0.003	24.910	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.043	-0.038	26.107	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.040	0.031	27.440	0.001	0.001	0.000	0.000	0.000	0.000
25	A	23	TRP	0	0.069	0.040	18.478	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.042	-0.025	22.681	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.036	-0.024	23.341	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.849	-0.920	24.425	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.102	-0.047	19.307	0.005	0.005	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.065	-0.041	17.982	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	HIS	0	-0.010	0.015	21.439	0.005	0.005	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.092	-0.041	23.309	0.000	0.000	0.000	0.000	0.000	0.000
33	A	31	ASN	0	0.018	-0.002	26.654	0.005	0.005	0.000	0.000	0.000	0.000
34	A	32	TYR	0	-0.058	-0.034	25.524	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	33	THR	0	0.027	0.005	30.156	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.949	0.967	32.248	0.071	0.071	0.000	0.000	0.000	0.000
37	A	35	ILE	0	0.052	0.028	28.387	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.897	-0.959	29.036	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	37	GLN	0	0.026	0.025	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.008	0.003	23.502	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	39	CYS	0	-0.071	-0.021	25.280	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	40	SER	0	0.029	0.007	26.190	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.037	0.014	22.749	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.022	-0.014	20.974	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.049	0.029	20.136	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	44	TYR	0	0.049	0.018	18.543	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	45	CYS	0	-0.038	-0.011	16.340	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	46	GLN	0	0.021	0.001	15.144	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.059	0.022	14.958	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	48	MET	0	-0.014	-0.004	11.025	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.868	-0.939	10.494	-0.279	-0.279	0.000	0.000	0.000	0.000
52	A	50	MET	0	-0.010	0.012	10.605	0.026	0.026	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.010	0.003	9.890	0.058	0.058	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.008	-0.013	5.715	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	53	PRO	0	0.062	0.044	6.591	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.029	0.027	6.783	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	55	CYS	0	-0.111	-0.038	7.561	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	56	VAL	0	0.049	0.017	9.077	0.030	0.030	0.000	0.000	0.000	0.000
59	A	57	HIS	0	-0.044	-0.028	12.785	0.076	0.076	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.100	0.031	15.013	0.022	0.022	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.977	0.989	17.384	0.106	0.106	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.896	0.958	19.180	0.232	0.232	0.000	0.000	0.000	0.000
63	A	61	VAL	0	0.004	0.021	18.742	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.933	0.975	21.705	0.127	0.127	0.000	0.000	0.000	0.000
65	A	63	PHE	0	0.077	0.012	19.969	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	64	GLN	0	-0.044	-0.011	25.609	0.004	0.004	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.030	-0.002	27.751	0.004	0.004	0.000	0.000	0.000	0.000
68	A	66	LYS	1	0.969	0.968	29.600	0.064	0.064	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.002	0.012	32.393	0.002	0.002	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.840	-0.925	31.469	-0.118	-0.118	0.000	0.000	0.000	0.000
71	A	69	HIS	0	0.044	0.016	30.396	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.887	-0.951	28.658	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.013	0.014	26.825	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	72	ILE	0	0.000	-0.002	25.655	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	73	HIS	0	-0.096	-0.045	23.618	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	74	ASN	0	0.006	-0.012	22.132	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	75	PHE	0	0.045	0.014	20.768	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.907	0.973	20.789	0.188	0.188	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.022	-0.005	17.257	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	78	LEU	0	0.018	0.011	15.859	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	79	GLN	0	-0.006	-0.002	16.078	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	80	ALA	0	-0.041	-0.027	15.796	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.021	0.011	12.201	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	82	PHE	0	0.042	-0.003	11.562	-0.139	-0.139	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.946	0.978	12.874	0.377	0.377	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.798	0.901	8.034	0.832	0.832	0.000	0.000	0.000	0.000
87	A	85	MET	0	0.003	0.006	4.892	-0.160	-0.160	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.025	0.025	9.108	-0.107	-0.107	0.000	0.000	0.000	0.000
89	A	87	VAL	0	-0.029	-0.008	11.815	0.080	0.080	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.867	-0.924	13.964	-0.432	-0.432	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.903	0.975	17.475	0.337	0.337	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.008	0.000	19.531	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.013	0.005	18.553	0.021	0.021	0.000	0.000	0.000	0.000
94	A	92	PRO	0	0.005	0.022	22.728	0.011	0.011	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.022	-0.013	23.927	0.016	0.016	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.940	-0.978	26.483	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.882	0.946	29.831	0.146	0.146	0.000	0.000	0.000	0.000
98	A	96	LEU	0	0.012	0.018	24.774	0.010	0.010	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.015	0.008	27.670	0.009	0.009	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.924	0.964	29.946	0.119	0.119	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.018	0.008	31.772	0.007	0.007	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.925	0.983	32.782	0.123	0.123	0.000	0.000	0.000	0.000
103	A	101	PHE	0	0.083	0.028	32.321	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	102	GLN	0	0.007	0.006	32.132	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.821	-0.927	29.873	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.045	-0.044	27.871	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	105	PHE	0	-0.038	-0.014	27.366	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.910	-0.963	27.791	-0.151	-0.151	0.000	0.000	0.000	0.000
109	A	107	PHE	0	-0.027	-0.016	20.066	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	108	ILE	0	0.022	0.005	22.167	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	109	GLN	0	-0.001	-0.014	23.174	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	110	TRP	0	-0.044	-0.013	16.932	0.006	0.006	0.000	0.000	0.000	0.000
113	A	111	PHE	0	0.019	-0.004	15.587	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	112	LYS	1	0.864	0.931	18.342	0.135	0.135	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.909	0.961	19.339	0.177	0.177	0.000	0.000	0.000	0.000
116	A	114	PHE	0	-0.029	-0.019	11.978	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	115	PHE	0	0.012	-0.006	14.726	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.808	-0.909	14.757	-0.197	-0.197	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.064	-0.018	15.299	0.015	0.015	0.000	0.000	0.000	0.000
120	A	118	ASN	0	-0.043	-0.046	10.481	-0.224	-0.224	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.056	-0.030	10.457	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	120	ASP	-1	-0.823	-0.905	9.121	0.073	0.073	0.000	0.000	0.000	0.000
123	A	121	GLY	0	-0.005	-0.009	11.925	0.066	0.066	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.740	0.892	8.281	0.093	0.093	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.855	-0.912	13.394	0.047	0.047	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.079	-0.063	13.804	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	125	ASN	0	0.033	0.018	16.249	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.043	0.013	18.368	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.026	-0.031	20.242	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	128	LEU	0	-0.006	0.007	16.935	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.028	-0.003	17.756	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.897	0.968	19.349	0.065	0.065	0.000	0.000	0.000	0.000

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