FMO DATABASE

FMODB ID: 98V52

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1269668.059173
FMO2-HF: Nuclear repulsion	1215048.825882
FMO2-HF: Total energy	-54619.233291
FMO2-MP2: Total energy	-54775.915127

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.
-0.603	0.903	-0.011	-0.804	-0.69	0.004

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 : 0.026 / q_NPA : 0.012

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	-0.052	-0.030	3.795	-0.578	0.912	-0.010	-0.800	-0.680	0.004
4	A	2	ALA	0	-0.008	-0.001	6.653	0.291	0.291	0.000	0.000	0.000	0.000
5	A	3	VAL	0	0.000	0.014	9.325	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.005	-0.002	12.327	0.137	0.137	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.004	0.003	15.344	0.029	0.029	0.000	0.000	0.000	0.000
8	A	6	TYR	0	-0.027	-0.048	17.953	0.018	0.018	0.000	0.000	0.000	0.000
9	A	7	SER	0	-0.028	-0.024	21.909	0.009	0.009	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.008	0.000	24.707	0.012	0.012	0.000	0.000	0.000	0.000
11	A	9	SER	0	-0.006	0.012	20.503	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	10	VAL	0	0.025	0.013	22.828	0.022	0.022	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.049	-0.040	21.577	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.016	0.002	23.423	0.016	0.016	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.847	-0.915	25.430	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	14	ASN	0	-0.038	-0.032	27.270	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.061	0.041	25.340	0.009	0.009	0.000	0.000	0.000	0.000
18	A	16	SER	0	-0.016	-0.033	29.065	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.939	0.949	30.458	0.042	0.042	0.000	0.000	0.000	0.000
20	A	18	HIS	0	-0.026	-0.012	30.852	0.006	0.006	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.744	-0.843	29.415	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	20	MET	0	-0.023	0.017	24.957	0.003	0.003	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.043	-0.037	26.110	0.003	0.003	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.032	0.027	27.442	0.009	0.009	0.000	0.000	0.000	0.000
25	A	23	TRP	0	0.083	0.043	18.552	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.042	-0.018	22.678	0.010	0.010	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.040	-0.025	23.341	0.016	0.016	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.851	-0.921	24.420	0.044	0.044	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.096	-0.051	19.233	0.014	0.014	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.069	-0.044	18.014	0.026	0.026	0.000	0.000	0.000	0.000
31	A	29	HIS	0	-0.007	0.017	21.438	0.013	0.013	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.090	-0.039	23.230	0.000	0.000	0.000	0.000	0.000	0.000
33	A	31	ASN	0	0.015	-0.008	26.654	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	32	TYR	0	-0.071	-0.037	26.007	0.000	0.000	0.000	0.000	0.000	0.000
35	A	33	THR	0	0.035	0.015	30.158	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.913	0.952	32.239	0.006	0.006	0.000	0.000	0.000	0.000
37	A	35	ILE	0	0.047	0.029	28.724	0.002	0.002	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.815	-0.926	29.041	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	37	GLN	0	0.031	0.024	29.361	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.001	-0.006	23.636	0.007	0.007	0.000	0.000	0.000	0.000
41	A	39	CYS	0	-0.065	-0.017	25.286	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	40	SER	0	0.017	0.004	26.426	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.034	0.013	22.758	0.004	0.004	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.002	-0.005	20.979	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.041	0.025	20.139	0.012	0.012	0.000	0.000	0.000	0.000
46	A	44	TYR	0	0.042	0.015	18.555	0.003	0.003	0.000	0.000	0.000	0.000
47	A	45	CYS	0	-0.032	-0.008	16.346	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	46	GLN	0	0.061	0.029	15.147	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.056	0.019	14.960	0.032	0.032	0.000	0.000	0.000	0.000
50	A	48	MET	0	-0.012	-0.002	11.007	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.850	-0.925	10.497	0.445	0.445	0.000	0.000	0.000	0.000
52	A	50	MET	0	-0.018	0.009	10.604	0.112	0.112	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.004	0.015	9.883	0.081	0.081	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.022	-0.011	5.631	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	53	PRO	0	0.059	0.048	6.676	0.028	0.028	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.029	0.027	6.781	0.461	0.461	0.000	0.000	0.000	0.000
57	A	55	CYS	0	-0.124	-0.048	7.536	-0.168	-0.168	0.000	0.000	0.000	0.000
58	A	56	VAL	0	0.045	0.015	9.082	-0.121	-0.121	0.000	0.000	0.000	0.000
59	A	57	HIS	0	0.005	0.003	12.790	0.066	0.066	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.096	0.034	14.920	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.978	0.989	17.362	-0.315	-0.315	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.851	0.932	18.260	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.004	0.017	18.780	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.857	0.921	21.708	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	63	PHE	0	0.067	0.004	19.957	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	64	GLN	0	-0.048	-0.016	25.610	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.022	0.003	27.689	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	66	LYS	1	0.982	0.980	29.604	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.000	0.011	32.340	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.749	-0.862	31.474	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	69	HIS	0	0.054	0.020	30.403	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.823	-0.904	28.675	0.019	0.019	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.015	0.011	26.831	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	ILE	0	0.000	-0.003	25.661	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	73	HIS	0	-0.080	-0.043	23.855	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.005	-0.012	22.140	0.008	0.008	0.000	0.000	0.000	0.000
77	A	75	PHE	0	0.051	0.014	20.774	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.911	0.975	20.797	0.081	0.081	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.018	-0.004	17.237	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	78	LEU	0	0.013	0.009	16.035	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	79	GLN	0	-0.011	-0.007	16.087	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	80	ALA	0	-0.035	-0.021	15.695	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.019	0.011	12.262	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	82	PHE	0	0.040	-0.002	11.572	-0.129	-0.129	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.951	0.980	12.885	0.248	0.248	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.807	0.906	7.423	-0.209	-0.209	0.000	0.000	0.000	0.000
87	A	85	MET	0	0.002	0.005	4.748	-0.064	-0.048	-0.001	-0.004	-0.010	0.000
88	A	86	GLY	0	0.026	0.030	9.120	-0.200	-0.200	0.000	0.000	0.000	0.000
89	A	87	VAL	0	-0.021	-0.002	11.819	0.050	0.050	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.861	-0.914	13.976	-0.489	-0.489	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.888	0.973	17.487	0.316	0.316	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.012	-0.001	19.542	0.008	0.008	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.010	0.005	18.477	0.021	0.021	0.000	0.000	0.000	0.000
94	A	92	PRO	0	-0.003	0.018	22.738	0.012	0.012	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.019	-0.012	23.880	0.017	0.017	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.942	-0.978	26.492	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.879	0.941	29.882	0.118	0.118	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.015	0.002	24.727	0.009	0.009	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.007	0.003	27.705	0.010	0.010	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.836	0.907	29.953	0.066	0.066	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.007	0.006	31.781	0.005	0.005	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.812	0.906	32.789	0.083	0.083	0.000	0.000	0.000	0.000
103	A	101	PHE	0	0.080	0.034	32.329	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	102	GLN	0	-0.020	-0.014	32.140	0.002	0.002	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.744	-0.870	30.006	-0.100	-0.100	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.031	-0.042	27.878	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	105	PHE	0	-0.025	-0.005	27.373	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.873	-0.933	27.798	-0.128	-0.128	0.000	0.000	0.000	0.000
109	A	107	PHE	0	-0.022	-0.017	20.090	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	108	ILE	0	0.018	0.007	22.207	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	109	GLN	0	0.003	-0.013	23.180	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	110	TRP	0	-0.022	-0.019	16.650	0.009	0.009	0.000	0.000	0.000	0.000
113	A	111	PHE	0	0.021	-0.002	15.820	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	112	LYS	1	0.812	0.897	18.348	0.101	0.101	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.909	0.966	19.344	0.171	0.171	0.000	0.000	0.000	0.000
116	A	114	PHE	0	-0.020	-0.014	11.975	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	115	PHE	0	0.022	0.004	14.726	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.792	-0.887	14.761	-0.158	-0.158	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.062	-0.018	15.334	0.003	0.003	0.000	0.000	0.000	0.000
120	A	118	ASN	0	-0.056	-0.056	10.588	-0.280	-0.280	0.000	0.000	0.000	0.000
121	A	119	TYR	0	-0.048	-0.024	10.459	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	120	ASP	-1	-0.813	-0.893	9.085	0.318	0.318	0.000	0.000	0.000	0.000
123	A	121	GLY	0	-0.004	-0.007	11.927	0.051	0.051	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.714	0.864	8.240	-0.346	-0.346	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.863	-0.920	13.388	0.244	0.244	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.080	-0.072	13.557	0.027	0.027	0.000	0.000	0.000	0.000
127	A	125	ASN	0	0.033	0.016	16.245	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.041	0.015	18.363	0.018	0.018	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.001	-0.012	20.239	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	128	LEU	0	-0.015	0.008	16.656	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.025	-0.002	17.762	0.005	0.005	0.000	0.000	0.000	0.000
132	A	130	ARG	1	0.838	0.919	19.346	-0.144	-0.144	0.000	0.000	0.000	0.000

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