FMO DATABASE

FMODB ID: LZRR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-965734.89517
FMO2-HF: Nuclear repulsion	919297.59518
FMO2-HF: Total energy	-46437.29999
FMO2-MP2: Total energy	-46572.947042

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.
-36.848	-27.103	15.521	-10.281	-14.985	0.009

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 : 0.024 / q_NPA : -0.007

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	0.022	0.006	2.367	-8.808	-3.463	3.812	-3.969	-5.187	0.038
4	A	4	ARG	1	0.898	0.958	3.523	-2.790	-2.171	0.071	-0.133	-0.558	-0.001
5	A	5	VAL	0	-0.005	-0.002	5.206	-0.224	-0.224	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.055	0.000	7.774	-0.564	-0.564	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.041	0.015	11.514	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.025	-0.006	9.059	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.004	0.003	13.796	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.800	0.882	16.554	-0.413	-0.413	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.001	0.012	18.395	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.037	0.013	15.752	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.004	-0.027	22.728	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.023	0.007	26.026	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.024	0.020	27.921	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.838	-0.884	23.789	0.296	0.296	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.048	-0.039	22.845	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.015	0.021	17.879	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.880	-0.916	17.484	0.679	0.679	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.022	0.018	12.933	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.801	0.864	12.393	-0.826	-0.826	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.016	-0.020	6.860	-0.166	-0.166	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.015	0.014	8.250	-0.310	-0.310	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.012	-0.020	6.705	1.489	1.489	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.018	-0.021	5.489	-0.666	-0.666	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.013	0.010	7.317	-0.655	-0.655	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.024	0.013	9.152	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.029	-0.014	12.027	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.018	0.037	11.773	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.016	-0.019	13.555	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.053	-0.037	13.321	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.017	0.013	14.698	0.057	0.057	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.065	-0.004	9.968	0.131	0.131	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.018	-0.005	11.326	-0.196	-0.196	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.021	0.006	10.924	0.174	0.174	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.052	-0.026	9.347	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.029	0.006	12.231	0.107	0.107	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.016	-0.014	12.639	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.022	0.022	14.648	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.887	0.917	17.727	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.024	0.011	18.994	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.009	-0.002	18.997	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.010	-0.001	18.386	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.011	0.034	17.333	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.984	0.986	16.357	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.001	-0.006	12.326	0.050	0.050	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.023	0.005	14.348	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.012	-0.010	14.820	0.049	0.049	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.010	0.008	15.419	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.019	0.000	16.026	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.011	0.028	15.503	0.100	0.100	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	-0.008	14.921	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.027	-0.006	16.111	0.042	0.042	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.031	0.017	18.466	0.044	0.044	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.003	0.016	21.651	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.958	0.960	22.607	-0.262	-0.262	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.024	0.020	20.612	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.770	0.876	20.584	-0.234	-0.234	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.062	0.030	20.105	0.034	0.034	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.019	0.007	19.917	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.813	-0.892	21.744	0.154	0.154	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.006	0.010	25.247	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.056	-0.016	20.615	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.739	-0.862	24.423	0.187	0.187	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.025	-0.024	24.114	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.042	0.001	25.926	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.681	0.826	25.437	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.007	-0.005	19.206	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.017	-0.011	21.216	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.059	0.008	18.289	0.051	0.051	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.907	0.956	17.640	-0.494	-0.494	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.887	0.944	15.621	-0.503	-0.503	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.023	-0.011	16.318	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.062	0.034	16.312	0.060	0.060	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.786	-0.866	12.124	0.989	0.989	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.025	-0.024	11.404	0.430	0.430	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.018	-0.020	11.325	-0.319	-0.319	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.004	-0.014	12.669	0.173	0.173	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.003	0.017	14.616	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.038	-0.035	16.440	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.009	0.012	19.806	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.953	0.969	21.677	-0.249	-0.249	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.812	-0.903	25.280	0.166	0.166	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.011	0.025	20.149	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.857	0.896	24.632	-0.179	-0.179	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.016	-0.008	24.200	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.805	-0.884	23.970	0.156	0.156	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.020	-0.003	20.819	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.754	-0.846	19.357	0.162	0.162	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.000	-0.013	16.855	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.014	0.001	11.360	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.004	-0.021	11.935	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.028	-0.015	6.697	0.129	0.129	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.018	0.015	6.312	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.029	0.007	8.166	0.119	0.119	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.022	0.010	9.336	-0.199	-0.199	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.011	-0.021	11.657	0.078	0.078	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.014	-0.007	13.224	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.011	0.002	16.038	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.010	0.024	10.342	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.003	-0.001	8.927	0.126	0.126	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.007	-0.004	5.362	-0.376	-0.376	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.042	0.003	4.272	0.886	1.279	-0.001	-0.218	-0.174	-0.001
104	A	105	SER	0	-0.020	-0.007	1.899	-15.179	-14.723	9.308	-5.074	-4.690	-0.028
105	A	106	HIS	0	0.022	0.007	2.837	-9.523	-6.733	2.330	-0.860	-4.260	0.001
106	A	107	PHE	0	0.012	0.008	4.489	0.521	0.663	0.001	-0.027	-0.116	0.000
107	A	108	VAL	0	0.016	0.008	7.922	0.130	0.130	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.027	-0.014	11.028	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.022	-0.001	14.133	0.056	0.056	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.003	-0.001	16.115	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.032	0.009	20.261	0.024	0.024	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.060	-0.022	23.766	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.016	0.014	25.394	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.956	0.972	27.224	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.049	0.034	30.677	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.035	-0.017	31.632	-0.009	-0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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