FMO DATABASE

FMODB ID: 2JLLR

Calculation Name: 3MOP-A-Xray372

Preferred Name: Interleukin-1 receptor-associated kinase-like 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3MOP

Chain ID: A

ChEMBL ID: CHEMBL4105759

UniProt ID: O43187

Base Structure: X-ray

Registration Date: 2023-06-22

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-806386.187101
FMO2-HF: Nuclear repulsion	764609.928688
FMO2-HF: Total energy	-41776.258413
FMO2-MP2: Total energy	-41897.757766

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:19:MET)

Summations of interaction energy for fragment #1(A:19: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.
-7.791	-3.347	4.896	-2.115	-7.222	0.017

Interaction energy analysis for fragmet #1(A:19:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.024

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	21	PRO	0	0.038	0.017	3.819	0.376	1.972	-0.024	-0.828	-0.743	0.002
4	A	22	LEU	0	0.047	0.008	6.612	0.135	0.135	0.000	0.000	0.000	0.000
5	A	23	ALA	0	-0.016	0.007	8.145	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	24	ALA	0	-0.067	-0.021	6.611	0.010	0.010	0.000	0.000	0.000	0.000
7	A	25	LEU	0	-0.052	-0.018	6.774	0.021	0.021	0.000	0.000	0.000	0.000
8	A	26	ASN	0	0.003	-0.021	9.702	0.031	0.031	0.000	0.000	0.000	0.000
9	A	27	MET	0	-0.007	-0.009	13.165	0.014	0.014	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.936	0.956	14.402	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	29	VAL	0	0.050	0.023	10.860	0.012	0.012	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.966	1.014	13.556	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	31	ARG	1	0.965	0.992	14.246	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	32	ARG	1	0.857	0.943	15.524	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	33	LEU	0	0.060	0.005	10.177	0.005	0.005	0.000	0.000	0.000	0.000
16	A	34	SER	0	0.011	-0.001	14.648	0.018	0.018	0.000	0.000	0.000	0.000
17	A	35	LEU	0	-0.137	-0.070	17.821	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	36	PHE	0	-0.005	0.000	16.811	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	37	LEU	0	0.016	0.013	13.657	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	38	ASN	0	0.037	0.007	18.231	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	39	VAL	0	-0.073	-0.004	21.481	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	40	ARG	1	0.891	0.939	23.580	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	41	THR	0	-0.042	-0.033	24.011	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	42	GLN	0	0.021	0.014	25.748	0.003	0.003	0.000	0.000	0.000	0.000
25	A	43	VAL	0	-0.035	-0.012	27.825	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	44	ALA	0	-0.004	0.001	23.480	0.004	0.004	0.000	0.000	0.000	0.000
27	A	45	ALA	0	0.075	0.038	19.468	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	46	ASP	-1	-0.797	-0.850	19.740	0.113	0.113	0.000	0.000	0.000	0.000
29	A	47	TRP	0	0.057	-0.002	17.866	0.011	0.011	0.000	0.000	0.000	0.000
30	A	48	THR	0	-0.074	-0.066	18.603	0.007	0.007	0.000	0.000	0.000	0.000
31	A	49	ALA	0	0.050	0.020	20.131	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	LEU	0	0.002	0.000	12.647	0.013	0.013	0.000	0.000	0.000	0.000
33	A	51	ALA	0	0.011	-0.019	16.401	0.011	0.011	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.958	-0.978	17.595	0.071	0.071	0.000	0.000	0.000	0.000
35	A	53	GLU	-1	-0.839	-0.911	14.596	0.191	0.191	0.000	0.000	0.000	0.000
36	A	54	MET	0	-0.153	-0.071	12.674	0.059	0.059	0.000	0.000	0.000	0.000
37	A	55	ASP	-1	-0.901	-0.954	14.008	0.031	0.031	0.000	0.000	0.000	0.000
38	A	56	PHE	0	-0.062	-0.029	15.181	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	57	GLU	-1	-0.871	-0.939	19.014	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	58	TYR	0	0.024	0.002	22.625	0.005	0.005	0.000	0.000	0.000	0.000
41	A	59	LEU	0	-0.015	-0.028	25.456	0.004	0.004	0.000	0.000	0.000	0.000
42	A	60	GLU	-1	-0.891	-0.934	20.645	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	61	ILE	0	0.006	0.001	21.267	0.003	0.003	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.911	0.964	23.760	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	63	GLN	0	-0.007	0.015	24.964	0.000	0.000	0.000	0.000	0.000	0.000
46	A	64	LEU	0	0.099	0.061	19.659	0.001	0.001	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-1.038	-1.027	24.162	0.047	0.047	0.000	0.000	0.000	0.000
48	A	66	THR	0	-0.129	-0.062	26.314	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.033	-0.045	24.243	0.006	0.006	0.000	0.000	0.000	0.000
50	A	68	ALA	0	0.026	0.024	24.618	0.005	0.005	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.899	-0.962	20.107	0.045	0.045	0.000	0.000	0.000	0.000
52	A	70	PRO	0	0.042	0.018	20.656	0.000	0.000	0.000	0.000	0.000	0.000
53	A	71	THR	0	0.035	0.019	15.422	0.008	0.008	0.000	0.000	0.000	0.000
54	A	72	GLY	0	0.021	0.019	16.295	0.014	0.014	0.000	0.000	0.000	0.000
55	A	73	ARG	1	0.851	0.920	16.801	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	74	LEU	0	0.028	0.041	15.618	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.012	-0.021	10.938	0.007	0.007	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.862	-0.929	13.465	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	77	ALA	0	-0.087	-0.033	15.605	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	78	TRP	0	0.032	0.000	8.829	0.021	0.021	0.000	0.000	0.000	0.000
61	A	79	GLN	0	-0.011	-0.036	10.837	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.023	0.012	10.309	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	81	ARG	1	0.931	0.962	10.656	0.047	0.047	0.000	0.000	0.000	0.000
64	A	82	PRO	0	-0.011	-0.008	9.880	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	83	GLY	0	0.021	0.013	7.265	-0.171	-0.171	0.000	0.000	0.000	0.000
66	A	84	ALA	0	-0.039	0.000	6.005	0.329	0.329	0.000	0.000	0.000	0.000
67	A	85	SER	0	0.034	0.030	2.807	-0.608	0.346	1.039	-0.812	-1.181	0.007
68	A	86	VAL	0	0.041	-0.004	2.446	-1.277	-0.172	0.574	-0.301	-1.377	0.000
69	A	87	GLY	0	-0.014	-0.003	2.209	-5.811	-3.145	2.976	-2.921	-2.722	0.010
70	A	88	ARG	1	0.910	0.978	2.710	0.157	-2.307	0.233	2.869	-0.637	-0.002
71	A	89	LEU	0	0.041	0.004	6.314	-0.461	-0.461	0.000	0.000	0.000	0.000
72	A	90	LEU	0	-0.001	0.004	4.909	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	91	GLU	-1	-0.874	-0.953	6.637	0.484	0.484	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.056	-0.023	8.349	-0.180	-0.180	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.054	-0.033	9.487	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	94	THR	0	-0.008	0.006	10.397	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	95	LYS	1	0.807	0.907	12.301	-0.246	-0.246	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.060	-0.033	14.621	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	97	GLY	0	0.063	0.052	15.498	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	98	ARG	1	0.854	0.950	15.411	-0.194	-0.194	0.000	0.000	0.000	0.000
81	A	99	ASP	-1	-0.861	-0.977	14.759	0.335	0.335	0.000	0.000	0.000	0.000
82	A	100	ASP	-1	-0.941	-0.975	15.785	0.146	0.146	0.000	0.000	0.000	0.000
83	A	101	VAL	0	-0.011	-0.019	12.964	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	102	LEU	0	0.024	0.004	10.042	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	103	LEU	0	-0.060	-0.007	11.667	0.011	0.011	0.000	0.000	0.000	0.000
86	A	104	GLU	-1	-0.894	-0.958	13.097	0.102	0.102	0.000	0.000	0.000	0.000
87	A	105	LEU	0	-0.080	-0.042	10.491	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	106	GLY	0	0.029	0.020	8.351	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	107	PRO	0	0.057	0.039	8.285	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	108	SER	0	-0.047	-0.052	9.754	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	109	ILE	0	0.029	0.024	4.616	-0.059	-0.008	-0.001	-0.001	-0.048	0.000
92	A	110	GLU	-1	-0.940	-0.961	4.982	0.145	0.145	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.925	-0.956	5.968	0.137	0.137	0.000	0.000	0.000	0.000
94	A	112	ASP	-1	-0.780	-0.890	8.222	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	113	CYS	0	-0.029	-0.007	3.646	-0.469	0.067	0.099	-0.121	-0.514	0.000
96	A	114	GLN	0	-0.061	-0.028	5.679	0.018	0.018	0.000	0.000	0.000	0.000
97	A	115	LYS	1	0.923	0.957	8.880	0.025	0.025	0.000	0.000	0.000	0.000
98	A	116	TYR	0	-0.013	-0.006	7.912	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	117	ILE	0	0.024	0.004	4.990	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	118	ALA	0	-0.065	-0.036	9.189	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	119	ALA	0	0.029	0.017	12.167	0.012	0.012	0.000	0.000	0.000	0.000
102	A	120	ALA	0	-0.068	-0.020	10.884	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	121	LEU	0	-0.033	-0.024	12.212	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	122	GLU	-1	-0.938	-0.945	14.908	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	123	HIS	0	-0.041	-0.022	16.671	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:MET)