FMO DATABASE

FMODB ID: JLKK9

Calculation Name: 2Q3A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q3A

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-965579.170242
FMO2-HF: Nuclear repulsion	919142.844285
FMO2-HF: Total energy	-46436.325957
FMO2-MP2: Total energy	-46572.0043

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:ASN)

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

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.
-40.095	-27.299	10.697	-10.068	-13.424	0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.040

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	PHE	0	0.016	0.009	2.227	-13.823	-7.724	4.578	-4.805	-5.872	0.042
4	A	4	ARG	1	0.962	1.000	3.385	-1.267	-0.605	0.137	-0.195	-0.603	0.000
5	A	5	VAL	0	-0.010	-0.002	5.423	-0.843	-0.843	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.083	-0.012	7.655	-0.605	-0.605	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.015	0.001	11.231	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.051	-0.001	9.056	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.001	0.004	13.484	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.891	0.956	16.595	-0.332	-0.332	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.011	0.014	18.355	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.024	0.008	15.821	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.020	0.000	22.592	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.043	0.005	25.786	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.005	0.011	27.462	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.952	-0.966	23.957	0.222	0.222	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.056	-0.041	22.611	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.001	17.689	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.964	-0.981	17.400	0.643	0.643	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	0.000	12.676	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.955	0.964	12.132	-0.987	-0.987	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.011	-0.007	6.813	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.032	-0.018	7.876	-0.332	-0.332	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.010	-0.018	6.667	1.673	1.673	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.003	-0.005	5.225	-0.767	-0.767	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.004	0.008	7.130	-0.553	-0.553	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.004	0.011	9.038	-0.210	-0.210	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.016	-0.016	12.106	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.031	0.005	11.978	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.031	0.002	13.551	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.035	-0.030	13.894	-0.130	-0.130	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.036	-0.020	14.410	0.112	0.112	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.024	-0.002	10.605	0.223	0.223	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.017	-0.008	11.536	-0.230	-0.230	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.029	0.010	10.789	0.145	0.145	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.042	-0.027	9.582	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.023	-0.011	12.553	0.080	0.080	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.017	0.014	12.594	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.011	0.021	14.398	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.955	0.972	17.079	0.090	0.090	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.001	0.003	19.047	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.000	-0.010	18.765	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.004	0.001	18.415	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.019	0.037	16.807	0.046	0.046	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.971	0.964	16.150	0.151	0.151	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.026	-0.021	12.599	0.059	0.059	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.029	0.035	14.534	0.041	0.041	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.021	-0.018	14.847	0.035	0.035	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.019	0.002	15.103	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.016	-0.007	16.200	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.028	0.049	15.731	0.093	0.093	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.009	14.919	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.007	-0.032	16.453	0.043	0.043	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.006	-0.005	18.504	0.051	0.051	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.009	0.015	21.716	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.984	1.002	23.187	-0.304	-0.304	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.018	0.009	20.977	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.924	0.960	20.739	-0.276	-0.276	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.030	0.012	20.174	0.033	0.033	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.007	0.008	20.236	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.906	-0.953	22.104	0.114	0.114	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.021	-0.007	25.128	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.055	-0.014	20.275	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.798	-0.915	24.431	0.170	0.170	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.013	-0.007	24.728	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.017	0.013	25.895	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.788	0.898	24.612	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.010	-0.002	18.868	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.003	-0.002	21.186	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.067	0.015	18.416	0.047	0.047	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.910	0.962	17.948	-0.554	-0.554	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.986	1.013	16.169	-0.713	-0.713	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.038	-0.019	16.573	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.027	0.016	16.495	0.074	0.074	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.818	-0.908	12.216	1.561	1.561	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.030	-0.011	11.391	0.502	0.502	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.018	-0.022	11.434	-0.391	-0.391	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.013	-0.019	12.841	0.169	0.169	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.007	0.025	14.698	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.042	-0.039	16.520	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.013	0.009	19.873	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.959	0.977	21.581	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.835	-0.931	25.249	0.109	0.109	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.019	0.006	20.322	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.950	0.968	24.326	-0.120	-0.120	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.067	0.017	23.896	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.956	-0.968	23.569	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.020	-0.010	20.587	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.782	-0.880	18.964	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.023	-0.016	16.678	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.012	0.001	11.181	0.039	0.039	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.003	-0.009	11.751	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.050	-0.025	6.521	0.041	0.041	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.023	0.023	6.409	-0.320	-0.320	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.025	-0.009	8.594	0.287	0.287	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.026	0.011	9.620	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.009	0.011	10.814	0.112	0.112	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.032	-0.001	12.660	-0.109	-0.109	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.005	-0.002	15.468	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.014	0.014	9.814	-0.103	-0.103	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.012	-0.003	9.372	0.173	0.173	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.016	0.003	4.942	-0.304	-0.304	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.031	0.000	4.453	0.994	1.294	-0.001	-0.131	-0.167	0.000
104	A	105	SER	0	-0.011	0.017	2.056	-16.726	-13.450	5.585	-4.461	-4.400	-0.021
105	A	106	HIS	0	0.006	0.002	3.042	-7.990	-5.644	0.398	-0.459	-2.286	0.000
106	A	107	PHE	0	0.013	-0.006	4.281	0.890	1.003	0.000	-0.017	-0.096	0.000
107	A	108	VAL	0	0.002	0.002	7.768	0.219	0.219	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.052	-0.036	10.671	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.016	-0.003	13.739	0.089	0.089	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.008	-0.008	15.891	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.029	0.011	19.900	0.042	0.042	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.063	-0.015	23.458	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.020	0.014	25.176	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.951	0.957	26.880	0.015	0.015	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.013	0.010	30.524	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.001	0.015	31.486	-0.004	-0.004	0.000	0.000	0.000	0.000

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