FMO DATABASE

FMODB ID: 52M4Z

Calculation Name: 2CWQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMF5

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-914576.743942
FMO2-HF: Nuclear repulsion	867239.981551
FMO2-HF: Total energy	-47336.762391
FMO2-MP2: Total energy	-47474.00851

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:-9:SER)

Summations of interaction energy for fragment #1(A:-9:SER)

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.
-5.401	-1.599	2.627	-2.545	-3.886	-0.004

Interaction energy analysis for fragmet #1(A:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.011

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	LEU	0	-0.031	-0.012	3.876	-1.761	-0.405	-0.011	-0.714	-0.631	0.003
4	A	-6	VAL	0	0.024	0.011	6.481	-0.190	-0.190	0.000	0.000	0.000	0.000
5	A	-5	PRO	0	0.014	0.013	5.557	1.040	1.040	0.000	0.000	0.000	0.000
6	A	-4	ARG	1	0.865	0.897	3.790	1.100	1.243	-0.001	-0.017	-0.126	0.000
7	A	-3	GLY	0	0.035	0.020	7.152	-0.263	-0.263	0.000	0.000	0.000	0.000
8	A	-2	SER	0	-0.042	-0.029	9.147	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	-1	HIS	0	0.054	0.026	11.292	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.031	-0.014	13.958	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	2	ASP	-1	-0.777	-0.872	14.175	0.381	0.381	0.000	0.000	0.000	0.000
12	A	3	ARG	1	0.851	0.902	17.084	-0.222	-0.222	0.000	0.000	0.000	0.000
13	A	4	THR	0	-0.007	-0.017	19.023	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	5	HIS	0	0.075	0.029	17.522	0.045	0.045	0.000	0.000	0.000	0.000
15	A	6	GLU	-1	-0.868	-0.901	16.384	0.205	0.205	0.000	0.000	0.000	0.000
16	A	7	ARG	1	0.821	0.909	9.702	-0.621	-0.621	0.000	0.000	0.000	0.000
17	A	8	VAL	0	-0.022	-0.008	11.547	0.139	0.139	0.000	0.000	0.000	0.000
18	A	9	LEU	0	0.012	0.002	12.792	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	10	GLN	0	0.057	0.012	13.724	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	11	ALA	0	0.035	0.040	8.661	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	12	MET	0	0.019	0.009	9.898	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	13	ALA	0	-0.007	-0.009	11.859	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	14	GLU	-1	-0.927	-0.949	8.098	0.080	0.080	0.000	0.000	0.000	0.000
24	A	15	ASN	0	-0.085	-0.061	6.157	-0.497	-0.497	0.000	0.000	0.000	0.000
25	A	16	LEU	0	-0.041	-0.016	9.324	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	17	GLY	0	0.015	0.017	12.745	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	18	GLU	-1	-0.847	-0.933	15.232	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	19	GLY	0	-0.035	-0.020	16.667	0.010	0.010	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.027	-0.012	15.109	0.023	0.023	0.000	0.000	0.000	0.000
30	A	21	PRO	0	0.004	-0.001	16.966	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	22	ARG	1	1.002	0.991	19.940	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.025	0.009	21.862	0.000	0.000	0.000	0.000	0.000	0.000
33	A	24	ILE	0	0.029	0.021	16.349	0.006	0.006	0.000	0.000	0.000	0.000
34	A	25	PRO	0	0.032	0.002	19.614	0.009	0.009	0.000	0.000	0.000	0.000
35	A	26	LEU	0	0.008	0.011	21.709	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	27	LEU	0	-0.002	-0.003	20.293	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	28	ALA	0	-0.011	-0.017	20.045	0.003	0.003	0.000	0.000	0.000	0.000
38	A	29	GLU	-1	-0.860	-0.901	21.990	0.079	0.079	0.000	0.000	0.000	0.000
39	A	30	LYS	1	0.811	0.886	25.670	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	31	ALA	0	-0.016	0.001	24.989	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	32	PRO	0	0.061	0.039	21.699	0.017	0.017	0.000	0.000	0.000	0.000
42	A	33	GLY	0	0.013	-0.001	20.451	0.027	0.027	0.000	0.000	0.000	0.000
43	A	34	LEU	0	0.018	0.005	20.657	0.020	0.020	0.000	0.000	0.000	0.000
44	A	35	LEU	0	-0.012	0.002	16.328	0.018	0.018	0.000	0.000	0.000	0.000
45	A	36	LEU	0	0.002	0.003	15.974	0.055	0.055	0.000	0.000	0.000	0.000
46	A	37	GLU	-1	-0.752	-0.833	15.870	0.337	0.337	0.000	0.000	0.000	0.000
47	A	38	HIS	0	-0.010	0.013	13.903	0.009	0.009	0.000	0.000	0.000	0.000
48	A	39	GLY	0	0.031	0.012	12.387	0.044	0.044	0.000	0.000	0.000	0.000
49	A	40	ARG	1	0.795	0.863	11.839	-0.204	-0.204	0.000	0.000	0.000	0.000
50	A	41	SER	0	-0.034	-0.038	13.595	0.025	0.025	0.000	0.000	0.000	0.000
51	A	42	TRP	0	0.054	0.016	9.009	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	43	THR	0	-0.051	-0.053	7.591	0.050	0.050	0.000	0.000	0.000	0.000
53	A	44	TYR	0	-0.059	-0.021	9.893	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	45	ALA	0	0.005	0.006	12.972	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	46	MET	0	-0.078	-0.028	8.521	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	47	PRO	0	0.067	0.048	7.732	0.277	0.277	0.000	0.000	0.000	0.000
57	A	48	GLU	-1	-0.853	-0.910	1.947	-5.751	-4.563	2.611	-1.439	-2.360	-0.007
58	A	49	LYS	1	0.915	0.957	3.923	1.297	1.535	0.000	-0.070	-0.169	0.000
59	A	50	GLY	0	0.057	0.021	6.608	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	51	ALA	0	-0.002	0.002	9.539	0.054	0.054	0.000	0.000	0.000	0.000
61	A	52	LEU	0	0.039	0.031	10.129	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	53	ASP	-1	-0.757	-0.859	6.781	0.899	0.899	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.776	-0.880	3.180	0.411	0.997	0.029	-0.143	-0.472	0.000
64	A	55	LYS	1	0.965	1.001	6.238	-0.462	-0.462	0.000	0.000	0.000	0.000
65	A	56	THR	0	-0.022	-0.039	9.065	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	57	ARG	1	0.767	0.871	6.021	-1.884	-1.884	0.000	0.000	0.000	0.000
67	A	58	THR	0	0.005	-0.011	8.525	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	59	LEU	0	-0.031	-0.019	11.188	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	60	ILE	0	0.019	0.017	13.975	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	61	LEU	0	-0.001	-0.004	11.921	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	62	LEU	0	-0.019	-0.006	15.216	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	63	GLY	0	0.028	0.008	17.008	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	64	ILE	0	0.016	0.004	18.060	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.021	0.010	19.030	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	66	LEU	0	-0.023	-0.023	20.592	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	67	ALA	0	-0.013	0.004	22.979	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	68	THR	0	-0.063	-0.054	23.208	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	69	GLY	0	0.039	0.036	25.544	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	70	SER	0	0.009	0.015	22.252	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	71	GLU	-1	-0.885	-0.957	22.177	0.055	0.055	0.000	0.000	0.000	0.000
81	A	72	ALA	0	-0.022	-0.017	21.321	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	73	CYS	0	0.002	-0.003	18.245	0.006	0.006	0.000	0.000	0.000	0.000
83	A	74	VAL	0	0.029	0.018	17.488	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	75	LYS	1	0.878	0.947	18.177	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	76	ALA	0	0.041	0.025	15.129	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	77	MET	0	-0.004	0.001	12.166	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	78	ALA	0	0.033	0.019	13.465	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	79	HIS	0	-0.074	-0.045	14.770	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	80	ARG	1	0.857	0.926	4.222	1.274	1.565	-0.001	-0.162	-0.128	0.000
90	A	81	ALA	0	0.008	-0.002	9.887	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	82	LYS	1	0.936	0.968	11.482	0.064	0.064	0.000	0.000	0.000	0.000
92	A	83	ARG	1	0.839	0.910	10.021	0.147	0.147	0.000	0.000	0.000	0.000
93	A	84	LEU	0	-0.021	0.001	4.809	-0.157	-0.157	0.000	0.000	0.000	0.000
94	A	85	GLY	0	-0.006	0.011	8.454	0.021	0.021	0.000	0.000	0.000	0.000
95	A	86	LEU	0	-0.062	-0.031	9.142	0.056	0.056	0.000	0.000	0.000	0.000
96	A	87	SER	0	0.009	0.004	12.607	0.016	0.016	0.000	0.000	0.000	0.000
97	A	88	LYS	1	0.904	0.931	16.202	0.058	0.058	0.000	0.000	0.000	0.000
98	A	89	GLU	-1	-0.773	-0.883	19.328	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	90	ALA	0	0.020	0.021	15.948	0.015	0.015	0.000	0.000	0.000	0.000
100	A	91	LEU	0	0.012	0.018	14.840	0.024	0.024	0.000	0.000	0.000	0.000
101	A	92	LEU	0	0.004	-0.009	18.253	0.011	0.011	0.000	0.000	0.000	0.000
102	A	93	GLU	-1	-0.866	-0.927	20.015	0.034	0.034	0.000	0.000	0.000	0.000
103	A	94	THR	0	-0.008	-0.015	17.248	0.015	0.015	0.000	0.000	0.000	0.000
104	A	95	LEU	0	-0.006	0.004	19.970	0.008	0.008	0.000	0.000	0.000	0.000
105	A	96	LYS	1	0.833	0.914	22.763	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	97	ILE	0	0.016	0.008	20.951	0.002	0.002	0.000	0.000	0.000	0.000
107	A	98	ALA	0	0.001	0.005	22.191	0.003	0.003	0.000	0.000	0.000	0.000
108	A	99	ARG	1	0.952	0.976	24.067	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	100	GLN	0	-0.040	-0.030	27.257	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	101	ALA	0	-0.009	0.000	25.479	0.000	0.000	0.000	0.000	0.000	0.000
111	A	102	GLN	0	0.026	0.003	27.531	0.001	0.001	0.000	0.000	0.000	0.000
112	A	103	ALA	0	-0.026	-0.007	29.857	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	104	ASN	0	0.019	-0.002	29.410	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	105	ALA	0	0.013	0.016	30.471	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	106	VAL	0	-0.019	-0.007	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	107	LEU	0	-0.015	-0.013	35.431	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	108	GLY	0	-0.018	-0.001	35.386	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	109	HIS	0	-0.018	-0.025	33.406	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	110	ALA	0	0.002	0.009	38.061	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	111	ALA	0	0.022	0.018	40.701	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	112	PRO	0	0.010	-0.010	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	113	LEU	0	-0.024	0.002	44.750	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	114	LEU	0	-0.026	-0.027	42.244	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	115	GLU	-1	-0.925	-0.959	46.253	0.032	0.032	0.000	0.000	0.000	0.000
125	A	116	VAL	0	-0.072	-0.022	48.676	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	117	LEU	0	-0.084	-0.025	47.660	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:SER)