FMO DATABASE

FMODB ID: JQ7M9

Calculation Name: 2Y32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y32

Chain ID: A

ChEMBL ID:

UniProt ID: Q89IH6

Base Structure: X-ray

Registration Date: 2023-09-23

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1031602.023101
FMO2-HF: Nuclear repulsion	981730.772795
FMO2-HF: Total energy	-49871.250306
FMO2-MP2: Total energy	-50017.878884

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:GLN)

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

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.
-33.805	-32.388	22.129	-11.097	-12.452	-0.009

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

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 : 0.020

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	VAL	0	-0.077	-0.021	3.060	-5.091	-2.031	0.041	-1.487	-1.615	0.004
4	A	4	ASN	0	0.045	0.009	5.666	0.801	0.801	0.000	0.000	0.000	0.000
5	A	5	TRP	0	0.030	0.019	5.818	0.101	0.101	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.009	0.018	10.512	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.045	-0.025	10.961	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.009	0.000	16.917	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.017	-0.008	20.557	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.019	-0.009	23.142	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.013	-0.003	26.319	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.020	0.020	25.048	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.003	0.012	22.746	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.025	-0.012	18.583	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.023	0.007	14.154	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.026	0.001	13.438	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.021	-0.004	7.506	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.020	0.001	8.524	-0.317	-0.317	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.035	-0.014	4.262	-1.049	-0.952	-0.001	-0.049	-0.047	0.000
20	A	20	PHE	0	0.062	0.021	2.665	1.212	4.177	0.783	-1.087	-2.661	0.001
21	A	21	ASN	0	0.030	0.022	1.836	-8.934	-11.945	11.500	-4.728	-3.762	-0.047
22	A	22	SER	0	0.040	0.011	1.799	-12.892	-15.129	8.607	-3.323	-3.047	0.033
23	A	23	ASN	0	-0.054	-0.021	4.353	-2.879	-2.732	0.002	-0.044	-0.106	0.000
24	A	24	THR	0	-0.029	-0.025	7.228	-0.927	-0.927	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.051	0.034	7.576	-0.491	-0.491	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.037	-0.001	7.309	-0.566	-0.566	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.024	-0.017	6.408	-0.646	-0.646	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.035	-0.029	7.583	0.741	0.741	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.015	8.889	-0.720	-0.720	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.007	0.000	11.498	0.222	0.222	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.013	-0.027	15.316	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.006	0.008	18.425	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.006	-0.013	21.256	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.023	-0.024	24.331	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.005	0.001	27.125	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.000	0.001	30.492	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.045	-0.032	34.050	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.010	0.002	29.359	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.008	-0.013	28.121	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.806	-0.872	25.834	-0.433	-0.433	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.972	-0.986	26.966	-0.370	-0.370	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.011	0.023	26.492	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.914	0.958	22.373	0.458	0.458	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.024	-0.020	18.814	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.024	-0.004	19.773	0.039	0.039	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.016	0.004	15.734	-0.111	-0.111	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.013	-0.008	13.303	0.122	0.122	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.021	-0.014	11.972	-0.182	-0.182	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.044	0.010	11.567	0.138	0.138	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.039	-0.015	11.025	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.009	0.004	7.941	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	-0.003	11.278	0.351	0.351	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.009	-0.019	7.718	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.040	0.028	13.013	0.067	0.067	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.014	-0.033	15.544	0.200	0.200	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.012	-0.007	18.151	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.042	0.023	17.285	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.039	-0.030	11.980	0.203	0.203	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.008	0.009	15.038	-0.135	-0.135	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.023	0.014	12.887	0.069	0.069	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.014	0.009	14.606	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.019	-0.006	14.494	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.023	0.003	16.161	0.093	0.093	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.040	0.020	17.156	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.010	0.007	19.793	0.093	0.093	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.039	0.014	22.113	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.038	-0.017	21.336	0.046	0.046	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.026	0.005	25.231	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.007	0.030	29.436	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.015	-0.005	27.938	0.015	0.015	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.041	-0.017	22.668	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.031	-0.024	22.985	0.025	0.025	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.006	0.008	20.749	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.003	-0.005	19.198	0.020	0.020	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.061	-0.052	18.859	0.018	0.018	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.035	0.023	18.969	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.043	-0.027	18.536	0.085	0.085	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.011	0.001	13.064	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.057	0.020	17.813	0.038	0.038	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.018	-0.006	18.846	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.012	0.006	19.765	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.029	-0.020	13.851	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.055	0.039	16.359	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.023	-0.015	15.874	0.090	0.090	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.005	0.007	20.109	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.006	-0.010	21.240	0.022	0.022	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.012	-0.007	21.913	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.004	-0.013	23.307	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.004	-0.003	25.013	0.031	0.031	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.009	0.014	25.619	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.024	-0.018	27.615	0.035	0.035	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.023	0.010	28.802	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.039	-0.018	29.866	0.015	0.015	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.901	-0.959	31.776	-0.130	-0.130	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.034	-0.023	35.389	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.004	-0.012	35.183	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.049	0.036	37.332	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.031	-0.025	37.583	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.012	0.002	37.664	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.025	0.024	35.206	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.055	-0.033	30.234	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.004	0.006	31.307	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.014	-0.020	29.553	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.014	0.012	28.704	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.024	-0.015	26.361	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.751	-0.831	23.090	-0.403	-0.403	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.061	-0.047	23.686	0.037	0.037	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.012	0.011	18.550	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.018	0.010	19.867	0.032	0.032	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.021	-0.019	12.117	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.002	-0.009	17.001	0.068	0.068	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.013	-0.015	15.552	0.108	0.108	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.031	0.019	11.537	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.895	-0.953	7.886	-1.975	-1.975	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.889	0.931	9.048	0.461	0.461	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.014	0.004	7.942	0.249	0.249	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.005	0.006	2.490	-0.578	-0.182	1.197	-0.379	-1.214	0.000
118	A	119	LEU	0	-0.001	0.021	6.656	0.725	0.725	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.041	-0.007	9.887	0.124	0.124	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.915	0.963	9.349	-0.884	-0.884	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.013	-0.011	10.975	-0.177	-0.177	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.014	0.005	12.740	0.060	0.060	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.059	-0.016	14.423	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.810	-0.879	15.121	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.012	-0.005	14.966	0.042	0.042	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.814	0.884	18.462	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.028	0.017	22.303	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.014	0.011	25.120	0.025	0.025	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.034	-0.023	26.908	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.738	-0.839	30.478	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.852	0.908	33.507	0.067	0.067	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.014	0.004	34.481	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.030	0.011	32.560	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.077	-0.048	30.951	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.026	-0.014	34.716	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.969	0.999	36.931	-0.044	-0.044	0.000	0.000	0.000	0.000

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