FMO DATABASE

FMODB ID: 2N4LR

Calculation Name: 1T82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T82

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E989

Base Structure: X-ray

Registration Date: 2023-09-22

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330159.355042
FMO2-HF: Nuclear repulsion	1273625.317307
FMO2-HF: Total energy	-56534.037734
FMO2-MP2: Total energy	-56697.363926

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:MET)

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

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.
-6.652	-0.087	2.024	-2.469	-6.12	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.006

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	GLU	-1	-0.941	-0.979	3.871	-1.459	-0.178	-0.006	-0.478	-0.797	0.002
4	A	4	LEU	0	-0.003	0.002	2.902	-1.865	-0.413	0.391	-0.415	-1.428	-0.001
5	A	5	LEU	0	0.031	0.010	3.601	-0.028	0.793	0.009	-0.249	-0.581	0.000
6	A	6	ASN	0	-0.019	0.000	5.732	0.492	0.492	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.969	0.986	7.797	0.354	0.354	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.005	0.020	8.310	0.128	0.128	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.938	0.967	9.895	0.565	0.565	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.031	-0.015	11.917	0.108	0.108	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.018	0.024	12.621	0.086	0.086	0.000	0.000	0.000	0.000
12	A	12	TRP	0	0.003	-0.009	12.351	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.048	-0.040	16.069	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.040	-0.024	17.135	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.040	-0.026	18.223	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.034	-0.008	18.587	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.102	0.044	21.255	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.026	0.012	23.272	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.029	-0.028	18.262	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.912	-0.952	19.526	-0.223	-0.223	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.036	-0.012	20.723	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.065	-0.029	21.398	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.010	-0.007	18.952	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.003	0.010	15.255	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.003	-0.009	12.172	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.015	-0.010	8.035	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.014	8.889	0.067	0.067	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.007	-0.019	5.059	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.019	0.001	2.365	-1.126	0.262	1.140	-0.536	-1.991	-0.001
30	A	30	THR	0	0.014	0.002	2.856	-3.032	-1.578	0.491	-0.772	-1.174	-0.008
31	A	31	ASP	-1	-0.911	-0.949	5.244	-0.228	-0.209	-0.001	-0.001	-0.016	0.000
32	A	32	GLY	0	0.005	0.007	6.227	0.086	0.086	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.948	-0.986	7.677	-0.618	-0.618	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.052	-0.014	7.180	-0.383	-0.383	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.013	0.004	8.309	0.371	0.371	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	0.004	9.648	-0.187	-0.187	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.002	-0.018	12.292	0.107	0.107	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.037	0.005	15.012	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.006	0.021	17.834	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.031	0.009	20.664	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.004	-0.005	24.026	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.012	0.017	23.183	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.041	-0.018	21.789	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.017	0.033	25.879	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.014	-0.007	28.905	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.018	-0.001	32.118	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.028	-0.014	33.760	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.013	0.000	28.565	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.004	0.020	28.829	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.044	-0.035	21.057	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.000	-0.004	26.772	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.048	0.018	26.854	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.033	0.024	27.090	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.023	-0.013	23.615	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.003	0.006	22.578	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.025	0.007	22.019	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.014	-0.013	20.978	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.037	0.023	16.550	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.063	-0.014	17.300	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.005	0.011	17.838	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.033	0.005	15.876	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.017	0.017	12.575	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.026	0.006	13.228	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.020	-0.001	13.213	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.003	-0.006	11.636	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.016	0.014	8.820	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.010	-0.007	10.221	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.058	0.024	7.209	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	-0.010	4.890	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.014	-0.019	7.705	0.063	0.063	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.066	-0.033	9.547	0.109	0.109	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.012	0.001	7.383	0.171	0.171	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.063	-0.022	3.879	-0.059	0.091	0.000	-0.018	-0.133	0.000
74	A	74	LEU	0	-0.086	-0.021	7.714	0.171	0.171	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.043	-0.020	10.725	0.100	0.100	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.086	-0.045	12.374	0.073	0.073	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.862	-0.947	14.027	-0.349	-0.349	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.044	-0.024	16.427	0.037	0.037	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.894	-0.939	17.864	-0.294	-0.294	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.029	-0.007	14.597	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.005	0.002	19.082	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.048	-0.021	21.309	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.057	-0.033	22.930	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.921	-0.969	25.298	-0.205	-0.205	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.038	0.001	24.332	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.019	0.012	25.652	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.008	0.002	24.431	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.888	0.950	26.539	0.235	0.235	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.010	-0.017	26.969	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.048	-0.029	26.294	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.007	-0.003	28.383	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.026	0.001	28.112	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.045	0.025	23.162	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.047	-0.002	26.217	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.003	-0.002	23.265	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.001	0.000	18.609	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.006	0.012	18.798	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.922	-0.941	14.962	-0.549	-0.549	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.039	-0.033	15.103	0.054	0.054	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.964	0.984	12.889	0.474	0.474	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.016	0.011	11.692	0.099	0.099	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.947	0.988	11.011	0.466	0.466	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.015	-0.019	10.470	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.001	0.004	12.454	0.049	0.049	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.905	-0.942	15.205	-0.247	-0.247	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.051	-0.029	16.149	0.028	0.028	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.046	0.025	15.096	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.063	0.019	13.348	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.030	0.002	16.716	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.060	-0.033	18.404	0.022	0.022	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.074	0.034	16.368	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.008	0.005	16.010	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.850	0.932	19.733	0.135	0.135	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.040	0.040	22.419	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.916	0.946	23.174	0.161	0.161	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.976	0.988	22.439	0.163	0.163	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.039	-0.013	18.945	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.912	0.955	20.186	0.184	0.184	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.055	0.035	16.159	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.949	0.985	19.340	0.260	0.260	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.034	-0.015	14.646	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.847	-0.911	17.696	-0.300	-0.300	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.060	-0.031	16.241	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.007	-0.010	17.269	0.038	0.038	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.011	0.021	17.617	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.003	-0.017	17.355	0.052	0.052	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.004	0.002	19.971	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.866	-0.926	21.734	-0.195	-0.195	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.022	-0.010	20.996	0.018	0.018	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.908	0.951	22.025	0.182	0.182	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.017	0.021	21.609	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.035	-0.016	23.332	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.014	0.002	23.332	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.030	-0.011	22.337	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.007	-0.007	20.082	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.896	-0.942	21.431	-0.311	-0.311	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.017	0.013	21.116	0.024	0.024	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.077	-0.023	20.961	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.024	-0.003	18.314	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.059	-0.048	20.334	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.028	0.032	17.387	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.021	-0.030	19.791	0.026	0.026	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.025	0.039	21.256	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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