FMO DATABASE

FMODB ID: 894JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1030713.627211
FMO2-HF: Nuclear repulsion	980842.917545
FMO2-HF: Total energy	-49870.709666
FMO2-MP2: Total energy	-50017.485986

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.
-21.361	-19.283	17.834	-9.2	-10.711	-0.05

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 : -0.045 / q_NPA : -0.025

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	-0.064	-0.019	2.601	-5.485	-2.954	0.311	-1.158	-1.684	-0.001
4	A	4	ASN	0	0.041	0.008	4.954	0.945	1.003	-0.001	-0.005	-0.052	0.000
5	A	5	TRP	0	0.035	0.019	5.894	0.299	0.299	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.028	0.024	10.235	0.128	0.128	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.064	-0.027	11.196	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.016	0.000	16.746	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.003	0.004	20.336	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.046	0.016	23.049	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.021	-0.013	26.195	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.012	0.018	24.703	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.017	0.027	22.719	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.034	-0.015	18.041	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.004	0.017	14.099	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.023	0.010	13.129	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.018	-0.015	7.535	0.106	0.106	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.001	-0.018	7.814	-0.278	-0.278	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.018	0.038	4.132	-0.832	-0.677	0.000	-0.078	-0.077	0.000
20	A	20	PHE	0	0.012	0.005	2.532	0.106	2.947	0.475	-1.057	-2.259	0.003
21	A	21	ASN	0	0.025	0.017	1.804	-9.008	-13.971	15.088	-5.949	-4.176	-0.059
22	A	22	SER	0	0.030	0.008	3.125	-2.530	-1.290	0.085	-0.457	-0.868	0.004
23	A	23	ASN	0	-0.008	0.000	4.931	-1.294	-1.253	-0.001	-0.003	-0.036	0.000
24	A	24	THR	0	-0.029	-0.022	8.055	-0.503	-0.503	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.063	0.042	8.089	-0.328	-0.328	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.049	-0.012	7.297	-0.402	-0.402	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.023	-0.010	6.219	-0.300	-0.300	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.031	-0.050	7.241	0.331	0.331	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.057	0.024	8.636	-0.447	-0.447	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.054	-0.019	11.248	0.187	0.187	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.015	-0.012	15.023	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.007	0.004	18.083	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.009	-0.006	21.108	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.032	-0.024	24.278	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.003	0.002	26.895	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.004	-0.009	30.219	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.066	-0.035	33.627	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.025	0.016	29.086	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	CYS	0	0.012	-0.003	27.804	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.794	-0.900	25.589	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.987	-0.988	26.949	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.011	0.014	25.943	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.927	0.962	22.179	0.109	0.109	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.025	-0.019	18.544	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.032	-0.014	19.383	0.056	0.056	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.014	0.003	15.566	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.003	0.008	13.191	0.032	0.032	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.029	-0.019	11.813	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.036	0.001	11.422	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.038	-0.012	10.857	0.106	0.106	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.013	0.005	8.131	-0.188	-0.188	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.021	-0.011	11.042	0.319	0.319	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.007	-0.036	8.055	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.047	0.017	13.169	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.043	-0.046	15.739	0.087	0.087	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.004	-0.001	18.221	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.027	0.015	17.240	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.026	-0.016	12.357	0.145	0.145	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.015	0.008	15.126	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.021	0.017	12.985	0.091	0.091	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.013	0.000	14.618	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.029	-0.001	14.350	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.011	0.010	16.027	0.012	0.012	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.055	0.024	16.993	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	0.000	19.441	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.013	21.928	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	-0.013	22.589	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.001	0.000	25.566	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.020	0.007	29.004	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.036	0.017	27.760	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.039	-0.016	22.517	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.013	0.010	22.829	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.019	-0.006	20.752	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.006	-0.009	19.416	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.065	-0.046	18.828	0.038	0.038	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.027	0.021	19.078	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.040	-0.019	18.660	0.068	0.068	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.009	-0.004	13.332	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.039	0.021	18.141	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.020	-0.015	19.246	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.024	0.004	20.218	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.051	-0.032	13.913	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.055	0.037	16.272	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.005	-0.012	15.967	0.071	0.071	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.011	0.017	20.218	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.016	-0.008	21.631	0.030	0.030	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.000	-0.009	22.287	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	TRP	0	0.012	0.000	23.760	0.019	0.019	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.015	-0.007	25.223	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.013	0.011	25.709	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.025	-0.018	27.357	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.015	0.004	28.851	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.062	-0.037	29.770	0.011	0.011	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.921	-0.969	31.633	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.036	-0.021	35.127	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.017	0.006	35.522	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.054	0.027	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.031	-0.021	37.428	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.026	-0.013	37.608	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.069	0.047	35.071	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.049	-0.025	29.993	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.017	0.005	31.299	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.006	-0.020	29.959	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.010	0.004	29.121	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.047	-0.024	26.705	0.013	0.013	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.785	-0.871	23.394	-0.176	-0.176	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.050	-0.035	24.017	0.017	0.017	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.017	0.006	18.736	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.001	-0.004	20.340	0.025	0.025	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.038	-0.019	11.891	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.012	-0.006	16.699	0.050	0.050	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.043	-0.019	15.418	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.063	0.032	11.518	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.933	-0.969	8.245	-2.400	-2.400	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.968	0.964	9.034	0.501	0.501	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.003	0.019	7.516	0.274	0.274	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.006	-0.009	2.430	-0.229	-0.054	1.877	-0.493	-1.559	0.003
118	A	119	LEU	0	0.002	0.042	6.872	0.863	0.863	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.011	0.020	10.167	0.112	0.112	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.919	0.971	10.182	-0.717	-0.717	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.019	-0.008	11.356	-0.161	-0.161	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.006	-0.007	12.738	0.066	0.066	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.074	-0.021	14.900	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.865	-0.913	15.619	-0.183	-0.183	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.027	-0.021	15.400	0.043	0.043	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.909	0.947	19.109	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.005	0.004	22.889	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.019	0.010	25.463	0.023	0.023	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.051	-0.033	27.042	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.782	-0.855	30.555	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.909	0.929	33.381	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.001	-0.005	34.549	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.020	0.011	32.584	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.077	-0.046	31.152	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.005	0.005	34.752	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.964	0.994	37.169	-0.024	-0.024	0.000	0.000	0.000	0.000

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