FMO DATABASE

FMODB ID: 39GZL

Calculation Name: 2COQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2COQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8JJ25

Base Structure: X-ray

Registration Date: 2023-06-26

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-788179.749195
FMO2-HF: Nuclear repulsion	746301.688895
FMO2-HF: Total energy	-41878.0603
FMO2-MP2: Total energy	-41998.648392

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:ALA)

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

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.
-38.184	-28.926	6.858	-7.771	-8.346	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.021

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	3	VAL	0	0.001	0.019	3.655	-2.571	-0.616	-0.020	-1.039	-0.896	0.000
4	A	4	ASP	-1	-0.846	-0.899	5.787	-1.268	-1.268	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.004	-0.029	8.994	0.192	0.192	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.065	-0.014	11.908	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.102	0.062	15.327	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.974	0.992	16.319	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.013	-0.014	18.124	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.007	-0.002	21.818	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.008	-0.001	24.272	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.906	0.972	25.410	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.892	-0.940	29.439	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.048	-0.052	32.258	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.016	0.009	33.025	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.880	-0.919	29.595	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.013	-0.021	26.337	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.046	-0.026	20.997	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.034	0.016	19.103	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.051	-0.009	15.087	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.067	0.075	14.349	0.042	0.042	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.014	0.020	9.637	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.044	0.025	8.464	0.033	0.033	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.003	0.006	2.623	-0.345	0.189	0.521	-0.320	-0.735	-0.003
25	A	25	ARG	1	0.825	0.895	4.549	1.424	1.612	-0.001	-0.028	-0.159	0.000
26	A	26	ASP	-1	-0.852	-0.964	2.673	-15.601	-10.906	0.920	-2.839	-2.775	-0.029
27	A	27	THR	0	-0.014	0.001	3.799	0.959	1.061	0.006	-0.018	-0.091	0.000
28	A	28	ALA	0	-0.009	0.011	5.340	0.641	0.641	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.137	-0.068	4.676	0.569	0.660	-0.002	-0.005	-0.085	0.000
30	A	30	ALA	0	0.100	0.065	6.553	-0.403	-0.403	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.021	-0.036	7.732	0.383	0.383	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.936	-0.955	8.609	0.174	0.174	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.008	-0.005	11.129	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.014	-0.009	11.019	0.208	0.208	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.026	0.013	12.822	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.009	-0.022	14.100	0.100	0.100	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.015	0.005	14.418	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.935	0.972	18.452	-0.214	-0.214	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.014	0.013	20.890	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.933	0.977	23.100	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.047	0.009	25.707	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.005	0.016	27.640	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.030	-0.001	27.623	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.022	-0.004	24.885	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.914	0.963	24.726	-0.199	-0.199	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.909	-0.942	17.789	0.561	0.561	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.043	-0.039	22.457	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.026	0.006	18.734	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.057	-0.028	20.355	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.023	-0.002	21.139	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.010	0.007	19.565	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.086	0.041	22.908	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.003	0.006	26.287	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.773	0.857	27.973	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.014	-0.006	22.974	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.001	-0.014	22.834	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.818	-0.914	16.362	0.234	0.234	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.044	-0.005	18.358	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.028	0.008	15.207	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.863	-0.935	14.622	-0.353	-0.353	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.922	-0.968	13.505	-0.313	-0.313	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.007	0.009	13.192	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.076	-0.040	12.732	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.028	-0.007	6.682	0.284	0.284	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.023	-0.022	8.743	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.070	0.041	11.260	0.065	0.065	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.039	-0.083	13.374	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.029	0.008	16.190	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.031	-0.032	18.580	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.039	-0.012	22.072	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.960	0.972	24.755	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.836	-0.926	28.292	0.058	0.058	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.040	-0.003	26.008	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.930	0.953	30.225	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.047	0.014	30.715	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.927	-0.966	31.248	0.092	0.092	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.820	-0.882	26.740	0.119	0.119	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.027	0.062	26.008	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.037	-0.001	24.587	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.093	-0.039	18.624	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.046	-0.072	18.503	0.030	0.030	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.968	0.983	13.995	-0.530	-0.530	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.853	0.932	10.203	-0.898	-0.898	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.044	0.023	6.658	-0.250	-0.250	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.004	-0.006	7.624	0.925	0.925	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.898	0.967	3.155	-3.998	-3.229	0.084	-0.260	-0.593	0.000
87	A	88	ARG	1	0.994	1.022	7.632	-0.174	-0.174	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.055	0.022	9.204	0.085	0.085	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.018	0.009	8.020	0.049	0.049	0.000	0.000	0.000	0.000
90	A	92	ASN	0	0.028	-0.006	12.187	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.007	0.004	11.832	0.069	0.069	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.020	0.020	10.470	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.000	-0.011	7.636	0.093	0.093	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.049	-0.042	6.766	1.069	1.069	0.000	0.000	0.000	0.000
95	A	97	TYR	0	0.042	0.006	7.149	-0.441	-0.441	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.862	0.955	2.040	-18.300	-17.376	5.350	-3.262	-3.012	0.029
97	A	99	GLU	-1	-0.820	-0.918	6.235	0.261	0.261	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.008	0.017	8.190	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.013	-0.020	10.182	0.032	0.032	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.070	-0.031	12.624	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.024	-0.026	15.452	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.026	-0.019	18.342	0.030	0.030	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.020	0.000	21.951	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.017	0.001	24.373	0.014	0.014	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.030	-0.006	28.128	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.964	0.986	30.596	-0.030	-0.030	0.000	0.000	0.000	0.000

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