FMO DATABASE

FMODB ID: LNJ59

Calculation Name: 2I2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I2L

Chain ID: A

ChEMBL ID:

UniProt ID: O34401

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	134
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1130801.977178
FMO2-HF: Nuclear repulsion	1077453.218847
FMO2-HF: Total energy	-53348.758331
FMO2-MP2: Total energy	-53504.559787

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.
-15.776	-10.59	7.496	-3.699	-8.979	-0.014

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 : -0.011 / q_NPA : -0.013

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	THR	0	-0.010	-0.026	3.066	-1.563	1.375	0.095	-1.203	-1.830	0.001
4	A	4	ALA	0	0.000	0.021	3.154	0.002	0.744	0.037	-0.199	-0.578	-0.001
5	A	5	TYR	0	0.014	0.015	4.333	0.873	0.971	0.000	-0.021	-0.076	0.000
6	A	6	ARG	1	0.801	0.844	8.028	0.395	0.395	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.022	-0.014	10.994	0.097	0.097	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.053	0.027	14.458	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.810	-0.912	17.783	-0.372	-0.372	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.037	0.017	20.319	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.968	-0.974	22.509	-0.216	-0.216	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.084	-0.053	19.230	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.063	-0.023	14.199	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.079	-0.039	13.787	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.006	-0.002	8.722	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.005	-0.017	2.641	-3.166	-3.304	4.788	-1.268	-3.382	-0.021
17	A	17	ASP	-1	-0.918	-0.969	5.541	-2.156	-2.156	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.892	-0.930	7.329	-0.560	-0.560	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.888	-0.960	10.921	-0.730	-0.730	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.052	-0.032	12.826	0.059	0.059	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.071	-0.033	11.471	0.091	0.091	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.020	-0.003	11.262	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.018	0.018	10.672	0.150	0.150	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.068	-0.042	12.835	0.027	0.027	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.027	0.012	12.597	0.038	0.038	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.929	0.958	16.215	0.337	0.337	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.005	-0.011	19.469	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.087	-0.055	21.123	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.020	-0.004	19.670	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.829	-0.880	19.857	-0.254	-0.254	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.010	16.096	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.017	-0.037	17.054	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.007	0.020	13.338	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.920	0.951	15.510	0.476	0.476	0.000	0.000	0.000	0.000
35	A	35	ARG	1	1.015	1.022	15.352	0.494	0.494	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.002	0.015	16.782	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.036	-0.004	18.430	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.014	-0.012	21.540	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.888	-0.939	22.000	-0.252	-0.252	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.027	-0.016	23.132	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.018	-0.011	17.514	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.031	-0.038	20.419	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.036	-0.032	20.147	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.010	0.025	17.838	0.028	0.028	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.017	0.012	18.399	0.034	0.034	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.837	-0.910	20.075	-0.346	-0.346	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.036	0.031	19.911	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.062	-0.037	21.436	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.007	0.001	23.560	0.042	0.042	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.913	0.943	23.873	0.185	0.185	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.001	0.004	25.110	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.020	-0.002	20.173	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.029	-0.004	18.416	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.007	0.009	11.775	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.072	-0.018	13.128	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.020	-0.003	8.234	-0.181	-0.181	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.026	0.003	7.232	0.187	0.187	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.026	0.002	7.375	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.894	0.948	3.706	-7.590	-6.497	0.122	-0.465	-0.750	0.006
60	A	60	VAL	0	0.012	0.019	7.373	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.985	0.998	10.762	-0.299	-0.299	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.036	-0.016	9.412	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.946	0.973	8.633	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.040	0.005	2.408	-0.808	-0.355	2.454	-0.543	-2.363	0.001
65	A	65	ILE	0	-0.033	0.010	8.067	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.007	-0.028	6.996	-0.242	-0.242	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.691	-0.854	11.967	-0.398	-0.398	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.816	0.898	13.203	0.335	0.335	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.069	0.064	17.069	0.016	0.016	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.077	-0.041	17.426	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.063	0.027	20.461	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.862	0.934	22.548	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.033	-0.013	24.078	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.077	-0.055	26.026	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.043	-0.040	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.897	-0.912	28.125	0.069	0.069	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.906	-0.951	31.907	0.047	0.047	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.881	0.921	30.058	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.890	-0.961	32.973	0.026	0.026	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.045	0.021	30.112	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.067	-0.020	28.066	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.835	-0.912	27.058	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.036	-0.015	24.240	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.003	0.018	23.542	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.833	-0.922	20.938	-0.144	-0.144	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.060	-0.039	15.550	0.017	0.017	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.901	0.947	17.924	0.058	0.058	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.054	-0.018	13.119	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.013	-0.015	17.162	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.862	-0.924	19.353	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.035	-0.005	15.942	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.039	-0.027	15.290	0.040	0.040	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.006	-0.005	11.435	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.040	-0.019	16.308	0.041	0.041	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.012	-0.026	19.778	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.786	-0.883	21.895	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.104	-0.084	24.096	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.057	0.032	26.890	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.856	0.894	29.743	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.103	-0.019	25.708	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.016	0.023	29.748	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.068	-0.049	31.922	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.855	-0.935	27.988	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.035	-0.031	25.798	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.851	-0.900	28.406	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.001	0.008	24.002	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.005	-0.008	21.694	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.037	0.025	16.422	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.047	0.009	14.964	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.059	-0.070	14.946	0.024	0.024	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.086	-0.049	15.730	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.009	0.012	18.968	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.916	-0.958	21.211	0.175	0.175	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.030	-0.006	23.664	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.006	-0.001	24.199	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.015	0.009	21.559	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.034	-0.022	17.491	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.968	-0.975	18.130	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.048	-0.033	13.968	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.009	0.005	17.301	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.030	0.014	18.606	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.845	-0.897	16.894	-0.372	-0.372	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.087	0.070	19.083	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.036	-0.012	18.502	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.049	-0.043	17.156	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.022	0.001	21.125	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.003	0.018	24.026	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.915	-0.979	26.186	-0.117	-0.117	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.011	-0.007	23.356	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.087	-0.034	23.808	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.869	-0.954	27.799	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.040	0.008	31.316	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.015	0.015	30.205	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.913	0.951	32.865	0.018	0.018	0.000	0.000	0.000	0.000

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