FMO DATABASE

FMODB ID: KG783

Calculation Name: 2CO5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CO5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6Q0J9

Base Structure: X-ray

Registration Date: 2023-09-20

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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-718650.150037
FMO2-HF: Nuclear repulsion	680358.625871
FMO2-HF: Total energy	-38291.524165
FMO2-MP2: Total energy	-38404.19093

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-22.902	-19.093	0.157	-2.016	-1.951	-0.003

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.988 / q_NPA : 0.994

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	7	MET	0	0.011	0.005	2.970	-6.091	-2.414	0.158	-2.009	-1.826	-0.003
4	A	8	ARG	1	0.981	0.987	5.639	28.262	28.262	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.043	0.026	6.524	1.025	1.025	0.000	0.000	0.000	0.000
6	A	10	ASN	0	0.027	0.001	7.217	3.096	3.096	0.000	0.000	0.000	0.000
7	A	11	TYR	0	0.026	0.017	6.748	0.746	0.746	0.000	0.000	0.000	0.000
8	A	12	TYR	0	0.050	0.024	8.747	2.001	2.001	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.028	0.013	11.759	1.405	1.405	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.016	0.008	9.738	1.269	1.269	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.010	0.005	11.321	1.174	1.174	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.874	0.954	14.547	16.237	16.237	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.022	-0.001	16.826	1.035	1.035	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.005	0.009	15.018	0.796	0.796	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.039	0.027	18.502	0.830	0.830	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.052	-0.026	20.758	0.784	0.784	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.106	-0.073	21.541	1.120	1.120	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.009	0.018	23.781	0.294	0.294	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.029	-0.023	20.570	0.027	0.027	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.894	0.948	20.935	11.387	11.387	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.038	-0.015	18.543	0.189	0.189	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.729	-0.844	20.209	-12.581	-12.581	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.781	0.870	13.581	18.952	18.952	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.821	0.881	17.858	11.137	11.137	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.821	0.896	20.331	12.174	12.174	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.022	0.023	13.327	0.100	0.100	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.839	0.870	16.093	15.586	15.586	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.023	0.004	17.429	0.061	0.061	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.748	-0.837	20.038	-11.718	-11.718	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.003	-0.007	14.283	0.109	0.109	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.002	0.013	18.625	0.253	0.253	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.845	0.903	20.932	11.726	11.726	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.781	0.887	21.291	12.676	12.676	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.066	-0.041	18.527	0.063	0.063	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.906	-0.928	21.495	-12.084	-12.084	0.000	0.000	0.000	0.000
36	A	40	ILE	0	-0.027	-0.014	15.621	-0.424	-0.424	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.803	-0.873	17.949	-15.524	-15.524	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.028	-0.019	11.311	-0.933	-0.933	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.035	0.019	11.924	0.390	0.390	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.760	-0.887	11.810	-18.073	-18.073	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.017	0.004	10.277	-0.764	-0.764	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.066	-0.026	6.987	-2.510	-2.510	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.008	-0.005	7.630	-2.127	-2.127	0.000	0.000	0.000	0.000
44	A	48	TYR	0	0.017	0.005	9.704	-0.700	-0.700	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.042	0.018	5.917	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.040	-0.009	4.520	-3.085	-2.953	-0.001	-0.007	-0.125	0.000
47	A	51	ILE	0	-0.006	-0.008	6.589	-0.425	-0.425	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.811	-0.902	9.901	-21.568	-21.568	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.030	-0.020	5.923	-2.753	-2.753	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.029	-0.017	7.383	-1.435	-1.435	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.037	-0.004	9.435	1.875	1.875	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.943	-0.958	9.480	-26.710	-26.710	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.865	-0.934	7.735	-30.123	-30.123	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.946	0.978	9.892	20.060	20.060	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.006	0.036	8.881	1.667	1.667	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.027	-0.022	12.195	1.451	1.451	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.833	0.892	14.607	13.480	13.480	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.782	-0.886	16.238	-17.515	-17.515	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.839	-0.885	18.906	-12.105	-12.105	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.861	-0.954	22.269	-13.471	-13.471	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.012	-0.009	24.154	0.387	0.387	0.000	0.000	0.000	0.000
62	A	66	PRO	0	-0.024	0.016	26.335	-0.188	-0.188	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.834	-0.919	26.895	-10.972	-10.972	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.018	-0.029	24.075	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.874	0.960	18.178	15.510	15.510	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.041	-0.004	21.287	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.027	0.013	14.519	-0.330	-0.330	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.005	-0.023	18.569	0.917	0.917	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.022	0.004	15.290	-1.010	-1.010	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.046	-0.037	15.630	1.008	1.008	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.880	-0.953	18.116	-13.317	-13.317	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.785	0.904	9.929	26.055	26.055	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.028	0.002	13.848	-0.694	-0.694	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.028	-0.015	14.883	-0.374	-0.374	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.819	0.891	15.215	18.658	18.658	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.810	-0.922	11.073	-21.388	-21.388	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.062	-0.022	13.613	-0.877	-0.877	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.842	-0.941	15.427	-14.198	-14.198	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.859	-0.910	15.570	-17.516	-17.516	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.064	-0.027	10.390	-0.331	-0.331	0.000	0.000	0.000	0.000
81	A	85	HIS	0	-0.008	-0.010	14.407	-0.207	-0.207	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.796	-0.885	17.500	-12.418	-12.418	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.027	-0.005	13.510	0.056	0.056	0.000	0.000	0.000	0.000
84	A	88	PHE	0	-0.009	-0.024	11.321	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.854	0.914	17.196	13.287	13.287	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.891	0.948	20.552	13.598	13.598	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.070	-0.032	16.540	0.452	0.452	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.018	-0.005	18.789	0.335	0.335	0.000	0.000	0.000	0.000
89	A	93	CYS	0	-0.070	-0.025	21.826	0.272	0.272	0.000	0.000	0.000	0.000
90	A	94	HIS	0	-0.001	-0.017	24.663	-0.119	-0.119	0.000	0.000	0.000	0.000
91	A	95	HIS	0	-0.002	0.019	24.533	0.127	0.127	0.000	0.000	0.000	0.000
92	A	96	HIS	0	0.054	0.033	26.506	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)