FMO DATABASE

FMODB ID: JMZN9

Calculation Name: 2CO4-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-920926.046964
FMO2-HF: Nuclear repulsion	875801.290404
FMO2-HF: Total energy	-45124.75656
FMO2-MP2: Total energy	-45258.673994

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:21:ACE )

Summations of interaction energy for fragment #1(A:21:ACE )

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.
1.601	-0.368	6.279	-2.78	-1.53	-0.002

Interaction energy analysis for fragmet #1(A:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.031

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	23	LEU	0	0.014	0.015	3.839	1.370	2.125	-0.005	-0.397	-0.353	0.000
4	A	24	THR	0	-0.018	-0.004	7.058	0.092	0.092	0.000	0.000	0.000	0.000
5	A	25	VAL	0	0.037	0.015	9.584	0.105	0.105	0.000	0.000	0.000	0.000
6	A	26	SER	0	-0.053	-0.024	12.978	0.039	0.039	0.000	0.000	0.000	0.000
7	A	27	LEU	0	0.022	0.010	16.435	0.007	0.007	0.000	0.000	0.000	0.000
8	A	28	ILE	0	-0.027	-0.018	19.712	0.009	0.009	0.000	0.000	0.000	0.000
9	A	29	PRO	0	0.010	0.007	22.710	0.008	0.008	0.000	0.000	0.000	0.000
10	A	30	VAL	0	-0.023	-0.001	26.323	0.006	0.006	0.000	0.000	0.000	0.000
11	A	31	SER	0	-0.009	-0.004	28.813	0.001	0.001	0.000	0.000	0.000	0.000
12	A	32	GLY	0	0.010	-0.005	31.579	0.002	0.002	0.000	0.000	0.000	0.000
13	A	33	LEU	0	0.007	0.015	31.228	0.004	0.004	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.918	0.955	35.440	0.043	0.043	0.000	0.000	0.000	0.000
15	A	35	ALA	0	0.024	0.019	39.062	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.021	0.013	40.777	0.003	0.003	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.916	0.956	41.494	0.036	0.036	0.000	0.000	0.000	0.000
18	A	38	ASN	0	-0.022	-0.011	37.334	0.000	0.000	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.003	-0.002	37.594	0.001	0.001	0.000	0.000	0.000	0.000
20	A	40	PRO	0	0.023	-0.007	37.367	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	41	SER	0	0.002	0.008	32.748	0.000	0.000	0.000	0.000	0.000	0.000
22	A	42	ALA	0	-0.014	0.011	32.750	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	43	LYS	1	0.965	0.975	28.452	0.054	0.054	0.000	0.000	0.000	0.000
24	A	44	ILE	0	-0.009	-0.017	28.007	0.004	0.004	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.010	0.008	24.047	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	46	LYS	1	0.867	0.948	21.202	0.087	0.087	0.000	0.000	0.000	0.000
27	A	47	LEU	0	0.014	0.021	16.474	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	48	VAL	0	-0.014	-0.017	14.949	0.024	0.024	0.000	0.000	0.000	0.000
29	A	49	VAL	0	0.043	0.034	11.119	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	50	ASN	0	0.031	0.010	10.556	0.097	0.097	0.000	0.000	0.000	0.000
31	A	51	SER	0	0.007	-0.009	5.212	0.039	0.039	0.000	0.000	0.000	0.000
32	A	52	THR	0	-0.010	-0.001	4.842	0.153	0.212	0.000	-0.007	-0.052	0.000
33	A	53	THR	0	-0.039	-0.017	2.008	0.430	-2.408	6.284	-2.352	-1.094	-0.002
34	A	54	LEU	0	-0.013	0.001	4.516	-0.249	-0.194	0.000	-0.024	-0.031	0.000
35	A	55	LYS	1	0.963	0.966	6.732	-0.193	-0.193	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.797	-0.886	10.276	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	57	PHE	0	-0.053	-0.028	10.474	-0.135	-0.135	0.000	0.000	0.000	0.000
38	A	58	GLY	0	0.057	0.039	12.641	0.082	0.082	0.000	0.000	0.000	0.000
39	A	59	VAL	0	-0.052	-0.041	15.145	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	60	ARG	1	0.834	0.935	17.818	0.209	0.209	0.000	0.000	0.000	0.000
41	A	61	GLY	0	-0.002	-0.014	20.639	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	62	ILE	0	-0.028	-0.002	20.968	0.009	0.009	0.000	0.000	0.000	0.000
43	A	63	SER	0	-0.055	-0.055	24.245	0.006	0.006	0.000	0.000	0.000	0.000
44	A	64	ASN	0	0.016	0.005	27.875	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	65	ASN	0	-0.015	-0.008	30.657	0.005	0.005	0.000	0.000	0.000	0.000
46	A	66	VAL	0	0.031	0.020	26.685	0.000	0.000	0.000	0.000	0.000	0.000
47	A	67	VAL	0	-0.027	-0.022	29.785	0.006	0.006	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.821	-0.914	28.190	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	69	SER	0	-0.019	-0.016	28.690	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	70	THR	0	0.033	0.009	24.163	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	71	GLY	0	0.030	0.021	23.654	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	72	THR	0	0.005	0.008	23.004	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	73	ALA	0	-0.009	-0.007	25.411	0.006	0.006	0.000	0.000	0.000	0.000
54	A	74	TRP	0	-0.020	0.004	23.923	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.896	0.960	29.802	0.079	0.079	0.000	0.000	0.000	0.000
56	A	76	VAL	0	0.010	0.014	28.702	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.046	0.015	31.951	0.007	0.007	0.000	0.000	0.000	0.000
58	A	78	GLY	0	-0.042	-0.026	33.680	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	79	LYS	1	0.930	0.946	29.860	0.104	0.104	0.000	0.000	0.000	0.000
60	A	80	ASN	0	-0.028	-0.018	35.772	0.002	0.002	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.081	-0.052	39.238	0.004	0.004	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.030	0.026	38.259	0.002	0.002	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.899	0.947	39.148	0.051	0.051	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.856	-0.935	35.400	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	85	ILE	0	-0.064	-0.016	32.641	0.005	0.005	0.000	0.000	0.000	0.000
66	A	86	GLY	0	-0.025	-0.013	33.475	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	87	VAL	0	0.014	0.008	28.209	0.004	0.004	0.000	0.000	0.000	0.000
68	A	88	GLY	0	0.072	0.021	27.100	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.003	0.019	21.806	0.004	0.004	0.000	0.000	0.000	0.000
70	A	90	SER	0	-0.008	0.002	25.844	0.008	0.008	0.000	0.000	0.000	0.000
71	A	91	SER	0	0.046	0.000	27.414	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	92	ASP	-1	-0.904	-0.947	27.987	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	93	SER	0	-0.001	-0.016	23.425	0.000	0.000	0.000	0.000	0.000	0.000
74	A	94	LEU	0	0.012	0.004	23.775	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	95	ARG	1	0.862	0.919	25.059	0.048	0.048	0.000	0.000	0.000	0.000
76	A	96	ARG	1	0.831	0.932	20.269	0.078	0.078	0.000	0.000	0.000	0.000
77	A	97	SER	0	-0.075	-0.010	20.748	0.000	0.000	0.000	0.000	0.000	0.000
78	A	98	ASP	-1	-0.825	-0.914	17.072	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.069	-0.054	19.357	0.010	0.010	0.000	0.000	0.000	0.000
80	A	100	THR	0	-0.060	-0.035	20.723	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	101	GLU	-1	-0.823	-0.875	17.549	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.891	0.927	20.319	0.081	0.081	0.000	0.000	0.000	0.000
83	A	103	TRP	0	0.037	0.031	14.416	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.013	-0.021	19.201	0.017	0.017	0.000	0.000	0.000	0.000
85	A	105	GLY	0	0.008	0.001	21.910	0.005	0.005	0.000	0.000	0.000	0.000
86	A	106	VAL	0	-0.029	-0.003	21.460	0.010	0.010	0.000	0.000	0.000	0.000
87	A	107	ASN	0	-0.036	-0.019	21.451	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	108	TRP	0	0.035	0.010	17.122	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	109	MET	0	-0.025	-0.004	19.654	0.010	0.010	0.000	0.000	0.000	0.000
90	A	110	THR	0	0.033	0.015	15.829	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	111	PHE	0	-0.021	-0.014	15.898	0.035	0.035	0.000	0.000	0.000	0.000
92	A	112	ASN	0	0.104	0.065	14.650	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	113	SER	0	-0.050	-0.037	9.793	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.072	-0.033	10.317	0.012	0.012	0.000	0.000	0.000	0.000
95	A	115	ASP	-1	-0.800	-0.878	13.491	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	116	THR	0	-0.128	-0.084	16.285	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	117	LEU	0	0.024	0.018	18.823	0.015	0.015	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.883	-0.955	21.305	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	119	ILE	0	0.011	0.013	22.397	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	120	VAL	0	-0.008	-0.019	25.901	0.008	0.008	0.000	0.000	0.000	0.000
101	A	121	LEU	0	-0.005	0.003	29.703	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	122	THR	0	-0.007	-0.002	31.017	0.006	0.006	0.000	0.000	0.000	0.000
103	A	123	GLY	0	0.022	0.013	33.533	0.003	0.003	0.000	0.000	0.000	0.000
104	A	124	PRO	0	0.004	-0.010	36.873	0.001	0.001	0.000	0.000	0.000	0.000
105	A	125	ALA	0	-0.010	-0.001	39.087	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	126	GLN	0	0.016	0.010	34.915	0.001	0.001	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.045	-0.038	40.063	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	VAL	0	0.047	0.041	36.714	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	129	THR	0	0.015	0.004	39.917	0.004	0.004	0.000	0.000	0.000	0.000
110	A	130	ALA	0	0.029	0.017	39.200	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.703	-0.834	37.069	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.052	-0.023	31.765	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	133	TYR	0	-0.008	-0.022	31.851	0.001	0.001	0.000	0.000	0.000	0.000
114	A	134	PRO	0	-0.041	-0.002	27.914	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	135	ILE	0	0.016	-0.004	23.845	0.004	0.004	0.000	0.000	0.000	0.000
116	A	136	THR	0	-0.006	0.000	21.408	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	137	LEU	0	-0.044	-0.020	18.985	0.018	0.018	0.000	0.000	0.000	0.000
118	A	138	ASP	-1	-0.851	-0.910	16.980	-0.332	-0.332	0.000	0.000	0.000	0.000
119	A	139	VAL	0	-0.043	-0.041	12.202	0.039	0.039	0.000	0.000	0.000	0.000
120	A	140	VAL	0	-0.029	-0.008	11.489	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	141	GLY	0	-0.002	-0.006	8.357	0.050	0.050	0.000	0.000	0.000	0.000
122	A	142	TYR	0	-0.016	-0.020	9.387	0.029	0.029	0.000	0.000	0.000	0.000
123	A	143	GLN	0	0.000	-0.024	7.040	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	144	PRO	-1	-0.956	-0.945	10.933	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ACE )