FMO DATABASE

FMODB ID: J3YK9

Calculation Name: 2CO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CO4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZRK4

Base Structure: X-ray

Registration Date: 2023-03-13

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-917650.506719
FMO2-HF: Nuclear repulsion	872676.188641
FMO2-HF: Total energy	-44974.318079
FMO2-MP2: Total energy	-45107.751112

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:22:ASP)

Summations of interaction energy for fragment #1(A:22: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.
-36.902	-34.35	9.837	-6.105	-6.284	0.016

Interaction energy analysis for fragmet #1(A:22:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.864 / q_NPA : -0.937

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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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	24	THR	0	-0.010	0.007	3.688	-2.170	1.218	0.069	-1.574	-1.882	0.007
4	A	25	VAL	0	0.038	0.011	5.058	-6.615	-6.605	-0.001	-0.004	-0.005	0.000
5	A	26	SER	0	-0.058	-0.036	8.167	-1.275	-1.275	0.000	0.000	0.000	0.000
6	A	27	LEU	0	0.012	0.003	11.685	-0.638	-0.638	0.000	0.000	0.000	0.000
7	A	28	ILE	0	-0.004	0.004	15.121	-0.434	-0.434	0.000	0.000	0.000	0.000
8	A	29	PRO	0	0.003	-0.004	18.217	-0.524	-0.524	0.000	0.000	0.000	0.000
9	A	30	VAL	0	-0.012	0.002	21.692	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	31	SER	0	0.005	0.003	24.563	-0.259	-0.259	0.000	0.000	0.000	0.000
11	A	32	GLY	0	0.004	-0.008	26.904	-0.187	-0.187	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.013	0.007	26.354	-0.419	-0.419	0.000	0.000	0.000	0.000
13	A	34	LYS	1	0.922	0.959	30.601	-8.902	-8.902	0.000	0.000	0.000	0.000
14	A	35	ALA	0	0.019	0.020	34.119	0.082	0.082	0.000	0.000	0.000	0.000
15	A	36	GLY	0	0.024	0.016	35.940	-0.189	-0.189	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.853	0.917	36.833	-7.692	-7.692	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.025	-0.009	32.739	0.196	0.196	0.000	0.000	0.000	0.000
18	A	39	ALA	0	0.025	0.004	33.749	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	40	PRO	0	0.000	-0.018	33.449	0.186	0.186	0.000	0.000	0.000	0.000
20	A	41	SER	0	-0.012	0.005	29.426	0.125	0.125	0.000	0.000	0.000	0.000
21	A	42	ALA	0	-0.013	0.006	29.157	0.271	0.271	0.000	0.000	0.000	0.000
22	A	43	LYS	1	0.881	0.930	24.140	-12.507	-12.507	0.000	0.000	0.000	0.000
23	A	44	ILE	0	-0.005	-0.011	23.745	-0.294	-0.294	0.000	0.000	0.000	0.000
24	A	45	ALA	0	0.009	0.003	19.596	0.098	0.098	0.000	0.000	0.000	0.000
25	A	46	LYS	1	0.836	0.942	17.359	-15.995	-15.995	0.000	0.000	0.000	0.000
26	A	47	LEU	0	0.021	0.017	12.482	0.425	0.425	0.000	0.000	0.000	0.000
27	A	48	VAL	0	-0.011	-0.021	11.731	-1.094	-1.094	0.000	0.000	0.000	0.000
28	A	49	VAL	0	0.035	0.025	8.037	1.806	1.806	0.000	0.000	0.000	0.000
29	A	50	ASN	0	0.025	0.011	8.083	-4.335	-4.335	0.000	0.000	0.000	0.000
30	A	51	SER	0	0.033	0.001	2.777	5.722	6.436	0.030	-0.359	-0.385	0.000
31	A	52	THR	0	0.008	0.006	4.141	-3.597	-3.376	-0.001	-0.021	-0.199	0.000
32	A	53	THR	0	-0.043	-0.018	1.780	-11.106	-13.334	9.247	-3.903	-3.116	0.010
33	A	54	LEU	0	-0.017	0.011	2.658	-4.130	-3.683	0.493	-0.244	-0.697	-0.001
34	A	55	LYS	1	0.966	0.968	5.543	-23.236	-23.236	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.794	-0.883	8.758	18.068	18.068	0.000	0.000	0.000	0.000
36	A	57	PHE	0	-0.001	-0.001	7.835	3.052	3.052	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.051	0.032	9.379	-2.491	-2.491	0.000	0.000	0.000	0.000
38	A	59	VAL	0	-0.049	-0.039	11.277	1.699	1.699	0.000	0.000	0.000	0.000
39	A	60	ARG	1	0.822	0.923	13.944	-16.457	-16.457	0.000	0.000	0.000	0.000
40	A	61	GLY	0	0.008	-0.001	16.442	0.813	0.813	0.000	0.000	0.000	0.000
41	A	62	ILE	0	-0.059	-0.021	16.768	-0.627	-0.627	0.000	0.000	0.000	0.000
42	A	63	SER	0	-0.033	-0.050	19.975	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	64	ASN	0	-0.002	-0.009	23.514	0.297	0.297	0.000	0.000	0.000	0.000
44	A	65	ASN	0	-0.057	-0.039	26.263	-0.371	-0.371	0.000	0.000	0.000	0.000
45	A	66	VAL	0	0.028	0.013	22.425	0.050	0.050	0.000	0.000	0.000	0.000
46	A	67	VAL	0	-0.025	-0.018	25.610	-0.325	-0.325	0.000	0.000	0.000	0.000
47	A	68	ASP	-1	-0.763	-0.847	24.247	12.376	12.376	0.000	0.000	0.000	0.000
48	A	69	SER	0	0.001	-0.003	24.861	0.445	0.445	0.000	0.000	0.000	0.000
49	A	70	THR	0	0.031	0.000	21.037	0.110	0.110	0.000	0.000	0.000	0.000
50	A	71	GLY	0	-0.002	0.014	19.943	0.756	0.756	0.000	0.000	0.000	0.000
51	A	72	THR	0	-0.024	-0.042	19.422	0.802	0.802	0.000	0.000	0.000	0.000
52	A	73	ALA	0	-0.012	-0.016	21.706	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	74	TRP	0	-0.003	0.018	20.138	0.052	0.052	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.836	0.914	25.716	-10.053	-10.053	0.000	0.000	0.000	0.000
55	A	76	VAL	0	0.020	0.026	24.052	0.296	0.296	0.000	0.000	0.000	0.000
56	A	77	ALA	0	0.029	0.009	27.409	-0.350	-0.350	0.000	0.000	0.000	0.000
57	A	78	GLY	0	-0.031	-0.014	28.883	0.350	0.350	0.000	0.000	0.000	0.000
58	A	79	LYS	1	0.941	0.954	24.231	-12.496	-12.496	0.000	0.000	0.000	0.000
59	A	80	ASN	0	-0.054	-0.038	30.636	-0.225	-0.225	0.000	0.000	0.000	0.000
60	A	81	THR	0	-0.071	-0.058	34.210	-0.331	-0.331	0.000	0.000	0.000	0.000
61	A	82	GLY	0	0.025	0.022	33.483	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.904	0.960	34.297	-8.133	-8.133	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.762	-0.856	31.131	10.190	10.190	0.000	0.000	0.000	0.000
64	A	85	ILE	0	-0.054	-0.012	27.838	-0.305	-0.305	0.000	0.000	0.000	0.000
65	A	86	GLY	0	-0.004	-0.009	29.610	0.245	0.245	0.000	0.000	0.000	0.000
66	A	87	VAL	0	-0.002	0.001	24.566	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	88	GLY	0	0.077	0.022	23.392	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	89	LEU	0	-0.005	0.018	18.433	0.035	0.035	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.029	-0.025	22.580	-0.605	-0.605	0.000	0.000	0.000	0.000
70	A	91	SER	0	0.014	-0.009	24.264	0.196	0.196	0.000	0.000	0.000	0.000
71	A	92	ASP	-1	-0.842	-0.908	25.450	11.179	11.179	0.000	0.000	0.000	0.000
72	A	93	SER	0	0.006	0.002	20.225	0.560	0.560	0.000	0.000	0.000	0.000
73	A	94	LEU	0	0.012	-0.001	20.893	0.348	0.348	0.000	0.000	0.000	0.000
74	A	95	ARG	1	0.802	0.877	22.710	-10.848	-10.848	0.000	0.000	0.000	0.000
75	A	96	ARG	1	0.793	0.866	17.963	-16.067	-16.067	0.000	0.000	0.000	0.000
76	A	97	SER	0	-0.016	0.011	18.005	0.543	0.543	0.000	0.000	0.000	0.000
77	A	98	ASP	-1	-0.831	-0.902	16.162	16.269	16.269	0.000	0.000	0.000	0.000
78	A	99	SER	0	-0.046	-0.040	17.370	-0.639	-0.639	0.000	0.000	0.000	0.000
79	A	100	THR	0	-0.039	-0.044	18.562	0.012	0.012	0.000	0.000	0.000	0.000
80	A	101	GLU	-1	-0.776	-0.818	15.133	15.045	15.045	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.909	0.941	17.980	-12.238	-12.238	0.000	0.000	0.000	0.000
82	A	103	TRP	0	0.042	0.036	12.098	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	104	ASN	0	-0.004	-0.014	16.607	-0.224	-0.224	0.000	0.000	0.000	0.000
84	A	105	GLY	0	0.005	0.006	19.451	-0.580	-0.580	0.000	0.000	0.000	0.000
85	A	106	VAL	0	-0.034	-0.016	18.656	-0.564	-0.564	0.000	0.000	0.000	0.000
86	A	107	ASN	0	-0.048	-0.040	18.774	0.419	0.419	0.000	0.000	0.000	0.000
87	A	108	TRP	0	0.020	0.013	13.610	0.376	0.376	0.000	0.000	0.000	0.000
88	A	109	MET	0	-0.011	0.005	17.006	-0.202	-0.202	0.000	0.000	0.000	0.000
89	A	110	THR	0	-0.053	-0.042	13.293	0.667	0.667	0.000	0.000	0.000	0.000
90	A	111	PHE	0	0.018	0.000	13.125	-1.609	-1.609	0.000	0.000	0.000	0.000
91	A	112	ASN	0	-0.030	-0.019	12.151	2.233	2.233	0.000	0.000	0.000	0.000
92	A	113	SER	0	-0.064	-0.040	7.211	0.153	0.153	0.000	0.000	0.000	0.000
93	A	114	ASN	0	-0.091	-0.053	8.348	0.661	0.661	0.000	0.000	0.000	0.000
94	A	115	ASP	-1	-0.735	-0.811	11.044	15.844	15.844	0.000	0.000	0.000	0.000
95	A	116	THR	0	-0.066	-0.039	13.753	0.716	0.716	0.000	0.000	0.000	0.000
96	A	117	LEU	0	0.024	0.023	16.064	-1.066	-1.066	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.859	-0.931	18.453	14.387	14.387	0.000	0.000	0.000	0.000
98	A	119	ILE	0	0.047	0.037	18.149	-0.392	-0.392	0.000	0.000	0.000	0.000
99	A	120	VAL	0	-0.015	-0.023	22.027	-0.366	-0.366	0.000	0.000	0.000	0.000
100	A	121	LEU	0	0.017	0.013	25.877	0.089	0.089	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.011	-0.001	27.002	-0.342	-0.342	0.000	0.000	0.000	0.000
102	A	123	GLY	0	0.024	0.016	29.651	-0.283	-0.283	0.000	0.000	0.000	0.000
103	A	124	PRO	0	0.016	-0.015	33.172	0.027	0.027	0.000	0.000	0.000	0.000
104	A	125	ALA	0	0.011	0.010	35.094	0.160	0.160	0.000	0.000	0.000	0.000
105	A	126	GLN	0	0.030	0.021	30.946	-0.373	-0.373	0.000	0.000	0.000	0.000
106	A	127	ASN	0	-0.025	-0.025	35.985	0.038	0.038	0.000	0.000	0.000	0.000
107	A	128	VAL	0	0.035	0.041	31.948	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	129	THR	0	0.026	0.007	35.013	-0.272	-0.272	0.000	0.000	0.000	0.000
109	A	130	ALA	0	0.031	0.009	34.349	0.288	0.288	0.000	0.000	0.000	0.000
110	A	131	ASP	-1	-0.717	-0.806	32.149	9.553	9.553	0.000	0.000	0.000	0.000
111	A	132	THR	0	-0.040	-0.024	26.570	0.267	0.267	0.000	0.000	0.000	0.000
112	A	133	TYR	0	-0.014	-0.031	27.111	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	134	PRO	0	-0.045	-0.004	23.012	0.392	0.392	0.000	0.000	0.000	0.000
114	A	135	ILE	0	0.023	-0.004	19.282	-0.330	-0.330	0.000	0.000	0.000	0.000
115	A	136	THR	0	-0.036	-0.021	16.474	0.397	0.397	0.000	0.000	0.000	0.000
116	A	137	LEU	0	-0.004	-0.007	14.452	-0.910	-0.910	0.000	0.000	0.000	0.000
117	A	138	ASP	-1	-0.851	-0.901	12.704	21.099	21.099	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.046	-0.045	8.576	-0.981	-0.981	0.000	0.000	0.000	0.000
119	A	140	VAL	0	-0.017	0.003	7.796	2.503	2.503	0.000	0.000	0.000	0.000
120	A	141	GLY	0	0.030	0.008	5.399	-0.281	-0.281	0.000	0.000	0.000	0.000
121	A	142	TYR	0	-0.049	-0.056	6.285	-1.766	-1.766	0.000	0.000	0.000	0.000
122	A	143	GLN	0	0.006	-0.014	7.300	0.992	0.992	0.000	0.000	0.000	0.000
123	A	144	PRO	0	-0.025	0.020	10.393	-1.188	-1.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ASP)