FMO DATABASE

FMODB ID: R8NM8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-715806.084056
FMO2-HF: Nuclear repulsion	677515.631944
FMO2-HF: Total energy	-38290.452112
FMO2-MP2: Total energy	-38403.048811

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.
-32.737	-28.468	0.2	-2.234	-2.235	-0.002

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 : 0.995 / q_NPA : 0.999

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	0.026	0.006	2.906	-6.676	-2.520	0.201	-2.228	-2.129	-0.002
4	A	8	ARG	1	1.041	1.012	5.508	28.790	28.790	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.014	0.007	6.156	1.220	1.220	0.000	0.000	0.000	0.000
6	A	10	ASN	0	0.034	0.003	7.185	3.422	3.422	0.000	0.000	0.000	0.000
7	A	11	TYR	0	0.034	0.019	6.791	0.691	0.691	0.000	0.000	0.000	0.000
8	A	12	TYR	0	0.008	-0.005	8.702	1.957	1.957	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.021	0.009	11.768	1.369	1.369	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.024	0.013	9.797	1.280	1.280	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.011	0.004	11.564	1.212	1.212	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.927	0.986	14.703	15.783	15.783	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.000	-0.004	16.813	1.026	1.026	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.005	0.011	15.488	0.819	0.819	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.016	0.020	18.583	0.803	0.803	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.063	-0.038	20.807	0.744	0.744	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.133	-0.075	21.660	1.121	1.121	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.031	0.022	23.993	0.206	0.206	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.046	-0.027	20.767	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.968	0.996	21.257	11.067	11.067	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.032	-0.013	19.152	0.294	0.294	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.883	-0.931	20.776	-11.833	-11.833	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.891	0.940	14.724	17.515	17.515	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.961	0.973	18.148	11.448	11.448	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.934	0.978	20.537	11.623	11.623	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.035	0.025	13.880	0.154	0.154	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.944	0.970	16.688	15.242	15.242	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.027	0.005	17.823	0.238	0.238	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.816	-0.909	20.357	-11.783	-11.783	0.000	0.000	0.000	0.000
30	A	34	ILE	0	-0.004	-0.002	14.709	0.160	0.160	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.001	0.012	18.997	0.140	0.140	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.883	0.956	21.218	11.343	11.343	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.793	0.892	21.332	12.298	12.298	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.051	-0.043	18.431	0.135	0.135	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.892	-0.923	21.147	-12.206	-12.206	0.000	0.000	0.000	0.000
36	A	40	ILE	0	-0.049	-0.021	15.384	-0.474	-0.474	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.891	-0.940	17.847	-15.155	-15.155	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.017	-0.010	11.489	-0.911	-0.911	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.027	0.010	11.929	0.701	0.701	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.813	-0.925	12.207	-17.427	-17.427	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.041	-0.023	10.593	-0.728	-0.728	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.052	-0.025	7.063	-2.093	-2.093	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.010	-0.017	7.990	-1.835	-1.835	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.004	-0.007	10.076	-0.462	-0.462	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.040	0.028	6.227	0.166	0.166	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.038	-0.004	4.620	-2.451	-2.338	-0.001	-0.006	-0.106	0.000
47	A	51	ILE	0	-0.001	-0.015	6.868	-0.440	-0.440	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.881	-0.938	9.740	-21.386	-21.386	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.037	-0.017	5.740	-2.323	-2.323	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.008	-0.012	7.901	0.061	0.061	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.045	-0.013	9.697	1.692	1.692	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.950	-0.964	9.388	-25.983	-25.983	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.895	-0.930	6.854	-36.438	-36.438	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.888	0.941	10.250	18.909	18.909	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.013	0.026	9.163	1.627	1.627	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.004	-0.010	12.743	1.370	1.370	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.893	0.955	15.123	13.196	13.196	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.779	-0.917	16.265	-17.103	-17.103	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.915	-0.943	19.040	-11.676	-11.676	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.878	-0.966	22.599	-12.780	-12.780	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.009	-0.011	24.330	0.322	0.322	0.000	0.000	0.000	0.000
62	A	66	PRO	0	-0.064	0.006	26.381	-0.222	-0.222	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.894	-0.944	28.255	-10.083	-10.083	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.038	-0.049	24.157	-0.210	-0.210	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.876	0.955	18.134	15.243	15.243	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.037	-0.011	21.410	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.005	-0.005	15.529	-0.360	-0.360	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.003	-0.026	18.605	0.841	0.841	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.004	0.007	15.613	-0.933	-0.933	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.046	-0.031	16.065	0.914	0.914	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.873	-0.943	18.779	-12.891	-12.891	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.862	0.922	11.946	22.928	22.928	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.033	0.001	14.436	-0.718	-0.718	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.040	-0.017	15.486	-0.615	-0.615	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.946	0.975	17.535	16.140	16.140	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.899	-0.946	11.404	-23.857	-23.857	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.020	-0.022	13.999	-0.540	-0.540	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.898	-0.951	15.476	-13.833	-13.833	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.913	-0.950	15.190	-18.081	-18.081	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.048	-0.023	10.346	-0.175	-0.175	0.000	0.000	0.000	0.000
81	A	85	HIS	0	0.016	0.005	14.278	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.901	-0.956	17.317	-12.584	-12.584	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.069	-0.028	13.211	0.256	0.256	0.000	0.000	0.000	0.000
84	A	88	PHE	0	-0.019	-0.041	11.254	-0.119	-0.119	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.965	0.987	17.126	12.789	12.789	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.970	0.991	19.450	14.429	14.429	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.087	-0.037	16.602	0.426	0.426	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.007	-0.006	18.522	0.408	0.408	0.000	0.000	0.000	0.000
89	A	93	CYS	0	-0.091	-0.036	21.556	0.276	0.276	0.000	0.000	0.000	0.000
90	A	94	HIS	0	-0.013	-0.015	24.497	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	95	HIS	0	-0.028	-0.001	24.607	0.048	0.048	0.000	0.000	0.000	0.000
92	A	96	HIS	0	0.039	0.036	26.601	0.161	0.161	0.000	0.000	0.000	0.000

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