FMO DATABASE

FMODB ID: 94Q72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-790859.239899
FMO2-HF: Nuclear repulsion	748979.810559
FMO2-HF: Total energy	-41879.42934
FMO2-MP2: Total energy	-42000.018924

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.
-49.473	-48.339	22.194	-10.616	-12.714	-0.019

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 : 0.022 / q_NPA : 0.016

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	0.041	0.021	3.895	-2.119	-0.581	-0.016	-0.831	-0.692	0.001
4	A	4	ASP	-1	-0.816	-0.863	6.417	-0.367	-0.367	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.024	-0.016	9.703	0.043	0.043	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.049	-0.008	12.646	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.100	0.053	16.085	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.900	0.937	16.671	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.012	-0.011	18.740	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.008	-0.003	22.281	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.012	0.011	24.832	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.832	0.901	26.521	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.817	-0.893	30.205	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.025	-0.024	32.689	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.029	0.019	33.758	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.818	-0.872	30.335	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.003	-0.017	27.299	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.030	-0.015	22.357	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.037	0.024	19.479	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.047	-0.001	16.062	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.020	0.011	15.304	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.002	10.139	0.050	0.050	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.053	0.035	8.772	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.018	-0.003	2.712	-0.638	-0.161	0.135	-0.180	-0.433	-0.001
25	A	25	ARG	1	0.882	0.931	4.629	0.902	1.107	-0.001	-0.052	-0.151	0.000
26	A	26	ASP	-1	-0.784	-0.932	2.035	-20.648	-19.085	11.182	-6.520	-6.226	-0.073
27	A	27	THR	0	0.003	0.003	2.917	2.467	1.038	0.197	1.460	-0.228	-0.002
28	A	28	ALA	0	-0.018	0.002	4.859	0.715	0.715	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.138	-0.066	4.633	0.342	0.490	-0.002	-0.026	-0.120	0.000
30	A	30	ALA	0	0.108	0.066	6.436	-0.525	-0.525	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.023	-0.028	7.960	0.110	0.110	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.819	-0.866	8.986	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.007	-0.009	11.019	0.066	0.066	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.061	-0.051	11.079	0.045	0.045	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.007	0.006	13.020	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.010	-0.010	14.303	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.010	15.030	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.841	0.918	18.715	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.034	0.027	21.550	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.855	0.919	23.404	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.037	0.000	26.750	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.008	0.015	28.234	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.024	-0.002	27.804	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.017	-0.012	24.913	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.922	0.973	24.501	-0.140	-0.140	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.820	-0.892	17.501	0.401	0.401	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.023	-0.016	22.277	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.027	0.002	18.904	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.069	-0.031	20.177	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.019	0.009	21.232	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.026	-0.007	19.422	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.070	0.036	23.152	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.020	0.010	26.726	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.812	0.893	28.715	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.010	-0.007	23.567	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.016	-0.011	23.262	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.770	-0.865	15.412	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.034	-0.011	18.606	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.015	-0.004	15.216	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.819	-0.892	14.796	-0.482	-0.482	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.917	-0.954	13.560	-0.539	-0.539	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.001	0.007	12.866	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.082	-0.065	12.250	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.056	-0.021	6.450	0.256	0.256	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.059	-0.032	9.027	-0.137	-0.137	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.071	0.036	11.472	0.080	0.080	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.023	-0.041	13.694	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.021	0.020	16.502	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.003	-0.018	18.972	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.038	-0.021	22.150	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.911	0.933	25.001	0.030	0.030	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.818	-0.908	28.691	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.012	0.006	26.498	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.845	0.906	30.591	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.068	0.040	31.174	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.837	-0.909	31.576	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.770	-0.853	27.161	0.045	0.045	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.008	0.015	26.553	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.023	-0.001	25.172	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.042	0.000	19.119	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.013	-0.032	18.927	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.828	0.893	13.812	-0.507	-0.507	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.776	0.864	10.407	-0.461	-0.461	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.038	0.021	7.124	-0.161	-0.161	0.000	0.000	0.000	0.000
85	A	86	TYR	0	0.011	0.000	7.230	0.581	0.581	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.843	0.913	2.821	-2.191	-1.201	0.314	-0.400	-0.904	0.000
87	A	88	ARG	1	0.855	0.905	7.389	0.323	0.323	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.035	0.022	8.445	0.205	0.205	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.015	-0.010	7.551	0.080	0.080	0.000	0.000	0.000	0.000
90	A	92	ASN	0	0.019	-0.002	11.667	0.041	0.041	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.014	0.006	11.458	0.033	0.033	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.056	0.025	10.351	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.003	0.009	8.020	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.019	0.008	6.631	1.155	1.155	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.063	-0.048	7.852	0.246	0.246	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.833	0.927	2.014	-28.203	-30.561	10.385	-4.067	-3.960	0.056
97	A	99	GLU	-1	-0.748	-0.849	6.307	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.053	0.042	8.740	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.004	-0.020	10.701	0.069	0.069	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.009	0.010	13.157	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.042	-0.025	15.938	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.022	-0.005	18.902	0.015	0.015	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.006	0.008	22.405	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.003	-0.010	24.857	0.016	0.016	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.011	0.000	28.683	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.843	0.901	31.165	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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