FMO DATABASE

FMODB ID: J3199

Calculation Name: 2C45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C45

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIL3

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-833453.732145
FMO2-HF: Nuclear repulsion	790256.893114
FMO2-HF: Total energy	-43196.839031
FMO2-MP2: Total energy	-43321.346127

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:1:MET)

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

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.
-4.659	2.218	2.974	-3.749	-6.101	-0.005

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.021

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	3	ARG	1	0.864	0.927	2.961	-0.136	3.579	0.247	-1.381	-2.581	0.003
4	A	4	THR	0	-0.010	-0.009	4.356	-0.246	-0.203	-0.001	-0.015	-0.027	0.000
5	A	5	MET	0	-0.032	-0.038	7.191	0.133	0.133	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.013	0.003	10.567	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.812	0.904	14.316	0.348	0.348	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.008	0.003	15.714	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.903	0.942	19.324	0.157	0.157	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.044	0.045	21.853	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.018	-0.037	25.563	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.946	0.958	26.909	0.062	0.062	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.088	0.066	29.577	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.012	-0.008	31.476	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.034	-0.004	32.554	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.010	0.016	34.940	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.022	-0.010	37.056	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.033	-0.006	36.769	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.900	-0.935	37.209	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.030	0.004	37.352	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.007	-0.014	37.900	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.020	0.019	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.008	-0.016	32.089	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.043	0.001	32.118	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.057	-0.021	27.881	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.029	0.032	27.148	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.031	0.021	29.301	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.017	-0.028	26.698	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.766	-0.861	30.996	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.094	0.031	31.384	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.813	-0.903	30.651	-0.139	-0.139	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.029	-0.020	29.083	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.017	0.017	25.931	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.770	-0.849	25.830	-0.202	-0.202	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.065	-0.033	26.356	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.056	-0.044	23.714	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.946	-0.981	20.332	-0.412	-0.412	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.033	-0.010	21.140	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.003	-0.002	21.658	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.844	-0.898	24.493	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.035	-0.011	25.204	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.798	-0.904	18.838	-0.371	-0.371	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.104	-0.043	17.017	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.015	0.013	19.506	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.077	-0.036	19.200	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.036	0.025	21.679	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.068	-0.046	22.949	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.754	-0.877	25.928	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.089	-0.059	27.952	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.858	-0.908	30.842	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.078	-0.056	32.602	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.028	-0.002	28.959	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.027	0.029	28.422	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.906	0.922	21.082	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.018	0.015	25.045	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.001	-0.010	19.661	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.044	-0.024	22.626	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.041	0.022	23.020	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.035	0.019	24.646	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.012	-0.006	26.414	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.010	-0.025	29.822	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.019	-0.008	31.423	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.949	-0.989	34.555	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.772	0.870	32.509	0.140	0.140	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.014	0.020	36.589	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.094	-0.074	37.564	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.043	0.023	35.793	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.051	-0.023	34.580	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.017	-0.024	30.852	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.007	0.019	33.437	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.016	-0.002	31.099	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.046	-0.040	32.892	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.065	0.017	33.043	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.039	-0.006	31.983	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.012	-0.014	29.823	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.066	0.032	31.682	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.055	-0.028	34.465	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.051	-0.042	29.660	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.023	-0.004	29.517	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.812	0.918	32.925	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.046	0.005	35.759	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.052	-0.016	38.034	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.787	-0.886	33.905	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.043	-0.015	32.456	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.029	0.007	28.625	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.126	-0.065	23.431	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.028	0.021	24.117	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.049	-0.036	17.772	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.104	0.067	18.079	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.063	-0.032	12.560	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.129	0.050	11.932	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.035	0.002	7.911	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.030	-0.015	6.914	0.158	0.158	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.766	-0.879	3.950	-5.747	-5.507	0.000	-0.095	-0.145	0.000
95	A	95	ASP	-1	-0.801	-0.886	1.976	-4.522	-1.998	2.725	-2.169	-3.079	-0.008
96	A	96	ALA	0	0.002	0.009	3.918	1.309	1.664	0.003	-0.089	-0.269	0.000
97	A	97	ARG	1	0.850	0.887	7.012	2.238	2.238	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.014	-0.005	6.508	0.339	0.339	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.828	0.919	5.123	2.114	2.114	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.037	-0.009	10.152	0.198	0.198	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.063	0.010	12.861	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.024	-0.005	14.795	0.080	0.080	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.005	0.012	15.732	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.887	0.939	18.027	0.333	0.333	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.062	-0.028	19.984	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.020	0.011	23.094	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.052	-0.030	26.073	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.028	-0.003	29.158	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.747	-0.871	32.105	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.022	0.032	35.611	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.062	-0.038	37.840	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.056	-0.040	33.840	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.894	0.946	33.165	0.077	0.077	0.000	0.000	0.000	0.000

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