FMO DATABASE

FMODB ID: 827KY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-916838.286461
FMO2-HF: Nuclear repulsion	871864.564817
FMO2-HF: Total energy	-44973.721645
FMO2-MP2: Total energy	-45107.213958

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.
-26.458	-21.897	3.591	-3.697	-4.455	0.004

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 : -0.917 / q_NPA : -0.955

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	-0.017	-0.004	3.718	0.045	3.223	0.000	-1.543	-1.634	0.005
4	A	25	VAL	0	0.039	0.014	6.263	-5.100	-5.100	0.000	0.000	0.000	0.000
5	A	26	SER	0	-0.052	-0.022	8.909	-0.874	-0.874	0.000	0.000	0.000	0.000
6	A	27	LEU	0	0.022	0.009	12.546	-0.614	-0.614	0.000	0.000	0.000	0.000
7	A	28	ILE	0	-0.027	-0.017	15.413	-0.434	-0.434	0.000	0.000	0.000	0.000
8	A	29	PRO	0	0.013	0.008	18.763	-0.541	-0.541	0.000	0.000	0.000	0.000
9	A	30	VAL	0	-0.025	-0.001	22.114	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	31	SER	0	-0.008	-0.004	24.972	-0.302	-0.302	0.000	0.000	0.000	0.000
11	A	32	GLY	0	0.011	-0.005	27.832	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	33	LEU	0	0.006	0.014	26.945	-0.365	-0.365	0.000	0.000	0.000	0.000
13	A	34	LYS	1	0.921	0.958	31.293	-8.822	-8.822	0.000	0.000	0.000	0.000
14	A	35	ALA	0	0.023	0.018	34.784	0.055	0.055	0.000	0.000	0.000	0.000
15	A	36	GLY	0	0.021	0.014	36.212	-0.178	-0.178	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.917	0.956	37.026	-7.491	-7.491	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.021	-0.010	33.165	0.205	0.205	0.000	0.000	0.000	0.000
18	A	39	ALA	0	0.002	-0.001	33.969	-0.173	-0.173	0.000	0.000	0.000	0.000
19	A	40	PRO	0	0.024	-0.007	33.499	0.200	0.200	0.000	0.000	0.000	0.000
20	A	41	SER	0	0.002	0.008	29.332	0.127	0.127	0.000	0.000	0.000	0.000
21	A	42	ALA	0	-0.015	0.010	29.209	0.259	0.259	0.000	0.000	0.000	0.000
22	A	43	LYS	1	0.960	0.973	25.284	-11.688	-11.688	0.000	0.000	0.000	0.000
23	A	44	ILE	0	-0.002	-0.014	23.610	-0.269	-0.269	0.000	0.000	0.000	0.000
24	A	45	ALA	0	0.010	0.008	19.744	0.143	0.143	0.000	0.000	0.000	0.000
25	A	46	LYS	1	0.867	0.948	18.230	-14.960	-14.960	0.000	0.000	0.000	0.000
26	A	47	LEU	0	0.011	0.021	12.249	0.412	0.412	0.000	0.000	0.000	0.000
27	A	48	VAL	0	-0.014	-0.017	12.355	-0.901	-0.901	0.000	0.000	0.000	0.000
28	A	49	VAL	0	0.045	0.034	8.035	1.661	1.661	0.000	0.000	0.000	0.000
29	A	50	ASN	0	0.029	0.010	8.405	-3.420	-3.420	0.000	0.000	0.000	0.000
30	A	51	SER	0	0.009	-0.010	3.047	4.478	5.001	0.006	-0.276	-0.253	0.000
31	A	52	THR	0	-0.004	0.003	4.679	-3.660	-3.478	-0.001	-0.013	-0.169	0.000
32	A	53	THR	0	-0.019	-0.010	1.924	-7.050	-6.929	3.368	-1.685	-1.804	-0.001
33	A	54	LEU	0	-0.020	-0.004	2.889	-4.291	-3.734	0.218	-0.180	-0.595	0.000
34	A	55	LYS	1	0.957	0.962	5.566	-21.469	-21.469	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.802	-0.891	8.806	17.808	17.808	0.000	0.000	0.000	0.000
36	A	57	PHE	0	-0.042	-0.023	8.135	2.910	2.910	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.049	0.036	9.517	-2.282	-2.282	0.000	0.000	0.000	0.000
38	A	59	VAL	0	-0.045	-0.038	11.151	1.599	1.599	0.000	0.000	0.000	0.000
39	A	60	ARG	1	0.830	0.935	13.770	-16.256	-16.256	0.000	0.000	0.000	0.000
40	A	61	GLY	0	0.005	-0.011	16.063	0.793	0.793	0.000	0.000	0.000	0.000
41	A	62	ILE	0	-0.031	-0.003	16.184	-0.508	-0.508	0.000	0.000	0.000	0.000
42	A	63	SER	0	-0.051	-0.054	19.332	-0.127	-0.127	0.000	0.000	0.000	0.000
43	A	64	ASN	0	0.018	0.006	22.836	0.219	0.219	0.000	0.000	0.000	0.000
44	A	65	ASN	0	-0.014	-0.006	25.760	-0.310	-0.310	0.000	0.000	0.000	0.000
45	A	66	VAL	0	0.030	0.019	22.173	0.120	0.120	0.000	0.000	0.000	0.000
46	A	67	VAL	0	-0.025	-0.021	25.302	-0.326	-0.326	0.000	0.000	0.000	0.000
47	A	68	ASP	-1	-0.819	-0.912	24.182	11.809	11.809	0.000	0.000	0.000	0.000
48	A	69	SER	0	-0.018	-0.015	24.681	0.457	0.457	0.000	0.000	0.000	0.000
49	A	70	THR	0	0.027	0.005	20.513	0.112	0.112	0.000	0.000	0.000	0.000
50	A	71	GLY	0	0.028	0.020	19.728	0.738	0.738	0.000	0.000	0.000	0.000
51	A	72	THR	0	0.003	0.006	19.058	0.633	0.633	0.000	0.000	0.000	0.000
52	A	73	ALA	0	-0.007	-0.005	21.378	-0.089	-0.089	0.000	0.000	0.000	0.000
53	A	74	TRP	0	-0.023	0.003	19.405	0.021	0.021	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.899	0.962	25.222	-9.892	-9.892	0.000	0.000	0.000	0.000
55	A	76	VAL	0	0.006	0.012	23.576	0.274	0.274	0.000	0.000	0.000	0.000
56	A	77	ALA	0	0.050	0.017	26.817	-0.374	-0.374	0.000	0.000	0.000	0.000
57	A	78	GLY	0	-0.043	-0.025	28.331	0.376	0.376	0.000	0.000	0.000	0.000
58	A	79	LYS	1	0.933	0.946	24.544	-12.288	-12.288	0.000	0.000	0.000	0.000
59	A	80	ASN	0	-0.029	-0.018	30.362	-0.162	-0.162	0.000	0.000	0.000	0.000
60	A	81	THR	0	-0.081	-0.051	33.889	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	82	GLY	0	0.029	0.025	32.885	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.900	0.948	33.859	-8.116	-8.116	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.857	-0.935	30.299	10.074	10.074	0.000	0.000	0.000	0.000
64	A	85	ILE	0	-0.063	-0.016	27.718	-0.297	-0.297	0.000	0.000	0.000	0.000
65	A	86	GLY	0	-0.022	-0.012	28.783	0.264	0.264	0.000	0.000	0.000	0.000
66	A	87	VAL	0	0.011	0.007	23.497	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	88	GLY	0	0.072	0.021	22.802	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	89	LEU	0	-0.001	0.019	17.992	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.010	0.003	22.093	-0.485	-0.485	0.000	0.000	0.000	0.000
70	A	91	SER	0	0.050	0.002	24.009	0.130	0.130	0.000	0.000	0.000	0.000
71	A	92	ASP	-1	-0.903	-0.947	25.366	11.132	11.132	0.000	0.000	0.000	0.000
72	A	93	SER	0	-0.001	-0.016	20.208	0.453	0.453	0.000	0.000	0.000	0.000
73	A	94	LEU	0	0.011	0.004	20.740	0.391	0.391	0.000	0.000	0.000	0.000
74	A	95	ARG	1	0.863	0.919	22.152	-10.670	-10.670	0.000	0.000	0.000	0.000
75	A	96	ARG	1	0.833	0.934	18.137	-15.989	-15.989	0.000	0.000	0.000	0.000
76	A	97	SER	0	-0.071	-0.009	18.121	0.409	0.409	0.000	0.000	0.000	0.000
77	A	98	ASP	-1	-0.827	-0.916	15.373	16.481	16.481	0.000	0.000	0.000	0.000
78	A	99	SER	0	-0.076	-0.058	17.577	-0.624	-0.624	0.000	0.000	0.000	0.000
79	A	100	THR	0	-0.050	-0.029	18.162	0.367	0.367	0.000	0.000	0.000	0.000
80	A	101	GLU	-1	-0.835	-0.884	15.623	14.491	14.491	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.896	0.931	17.960	-12.167	-12.167	0.000	0.000	0.000	0.000
82	A	103	TRP	0	0.032	0.028	11.024	0.284	0.284	0.000	0.000	0.000	0.000
83	A	104	ASN	0	-0.008	-0.019	16.641	-0.677	-0.677	0.000	0.000	0.000	0.000
84	A	105	GLY	0	0.011	0.002	19.578	-0.397	-0.397	0.000	0.000	0.000	0.000
85	A	106	VAL	0	-0.025	-0.001	18.200	-0.518	-0.518	0.000	0.000	0.000	0.000
86	A	107	ASN	0	-0.036	-0.019	18.373	0.552	0.552	0.000	0.000	0.000	0.000
87	A	108	TRP	0	0.031	0.009	12.998	0.256	0.256	0.000	0.000	0.000	0.000
88	A	109	MET	0	-0.019	-0.002	16.628	-0.241	-0.241	0.000	0.000	0.000	0.000
89	A	110	THR	0	0.031	0.012	13.394	0.678	0.678	0.000	0.000	0.000	0.000
90	A	111	PHE	0	-0.018	-0.011	13.137	-1.613	-1.613	0.000	0.000	0.000	0.000
91	A	112	ASN	0	0.096	0.061	12.398	1.769	1.769	0.000	0.000	0.000	0.000
92	A	113	SER	0	-0.052	-0.038	7.634	0.208	0.208	0.000	0.000	0.000	0.000
93	A	114	ASN	0	-0.066	-0.030	8.977	0.521	0.521	0.000	0.000	0.000	0.000
94	A	115	ASP	-1	-0.803	-0.880	11.639	16.352	16.352	0.000	0.000	0.000	0.000
95	A	116	THR	0	-0.122	-0.080	13.994	0.597	0.597	0.000	0.000	0.000	0.000
96	A	117	LEU	0	0.019	0.016	15.390	-0.888	-0.888	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.882	-0.954	18.388	13.912	13.912	0.000	0.000	0.000	0.000
98	A	119	ILE	0	0.011	0.013	18.219	-0.160	-0.160	0.000	0.000	0.000	0.000
99	A	120	VAL	0	-0.010	-0.020	21.918	-0.305	-0.305	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.003	0.004	25.710	0.071	0.071	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.009	-0.003	26.808	-0.315	-0.315	0.000	0.000	0.000	0.000
102	A	123	GLY	0	0.022	0.013	29.410	-0.254	-0.254	0.000	0.000	0.000	0.000
103	A	124	PRO	0	0.007	-0.008	32.873	0.025	0.025	0.000	0.000	0.000	0.000
104	A	125	ALA	0	-0.012	-0.002	34.933	0.130	0.130	0.000	0.000	0.000	0.000
105	A	126	GLN	0	0.017	0.010	30.403	-0.238	-0.238	0.000	0.000	0.000	0.000
106	A	127	ASN	0	-0.043	-0.037	35.628	0.079	0.079	0.000	0.000	0.000	0.000
107	A	128	VAL	0	0.044	0.040	31.971	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	129	THR	0	0.015	0.005	35.160	-0.247	-0.247	0.000	0.000	0.000	0.000
109	A	130	ALA	0	0.029	0.017	34.244	0.289	0.289	0.000	0.000	0.000	0.000
110	A	131	ASP	-1	-0.701	-0.834	31.943	9.521	9.521	0.000	0.000	0.000	0.000
111	A	132	THR	0	-0.052	-0.022	26.642	0.245	0.245	0.000	0.000	0.000	0.000
112	A	133	TYR	0	-0.009	-0.022	26.765	-0.199	-0.199	0.000	0.000	0.000	0.000
113	A	134	PRO	0	-0.040	-0.002	22.501	0.377	0.377	0.000	0.000	0.000	0.000
114	A	135	ILE	0	0.011	-0.006	18.821	-0.356	-0.356	0.000	0.000	0.000	0.000
115	A	136	THR	0	-0.001	0.003	16.047	0.607	0.607	0.000	0.000	0.000	0.000
116	A	137	LEU	0	-0.046	-0.021	14.007	-0.839	-0.839	0.000	0.000	0.000	0.000
117	A	138	ASP	-1	-0.847	-0.908	12.011	20.998	20.998	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.041	-0.041	8.105	-1.118	-1.118	0.000	0.000	0.000	0.000
119	A	140	VAL	0	-0.027	-0.006	7.386	2.133	2.133	0.000	0.000	0.000	0.000
120	A	141	GLY	0	0.001	-0.002	5.256	-0.668	-0.668	0.000	0.000	0.000	0.000
121	A	142	TYR	0	-0.005	-0.014	6.156	-1.369	-1.369	0.000	0.000	0.000	0.000
122	A	143	GLN	0	0.031	-0.004	7.299	0.590	0.590	0.000	0.000	0.000	0.000
123	A	144	PRO	0	-0.043	0.008	10.553	-1.409	-1.409	0.000	0.000	0.000	0.000

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