FMO DATABASE

FMODB ID: 94MM2

Calculation Name: 3MOP-K-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: K

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-756316.946071
FMO2-HF: Nuclear repulsion	716072.687409
FMO2-HF: Total energy	-40244.258662
FMO2-MP2: Total energy	-40358.831632

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(K:2:ALA)

Summations of interaction energy for fragment #1(K:2:ALA)

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.
-8.311	-2.656	6.796	-4.71	-7.742	0.001

Interaction energy analysis for fragmet #1(K:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / 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

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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	K	4	TYR	0	0.025	0.022	3.818	-1.749	1.349	-0.027	-1.716	-1.355	0.003
4	K	5	ILE	0	0.030	0.020	4.354	0.138	0.306	-0.001	-0.019	-0.148	0.000
5	K	6	TYR	0	-0.041	-0.049	6.120	0.228	0.228	0.000	0.000	0.000	0.000
6	K	7	GLN	0	-0.088	-0.032	3.035	-0.178	0.328	0.094	-0.178	-0.422	0.000
7	K	8	LEU	0	-0.017	-0.005	2.661	-0.495	0.978	0.371	-0.661	-1.183	-0.004
8	K	9	PRO	0	-0.003	0.001	3.964	-0.609	-0.479	0.000	-0.027	-0.103	0.000
9	K	10	SER	0	0.029	-0.009	6.969	-0.099	-0.099	0.000	0.000	0.000	0.000
10	K	11	TRP	0	0.084	0.047	8.541	0.006	0.006	0.000	0.000	0.000	0.000
11	K	12	VAL	0	-0.004	0.022	5.828	-0.075	-0.075	0.000	0.000	0.000	0.000
12	K	13	LEU	0	-0.023	-0.020	8.862	-0.106	-0.106	0.000	0.000	0.000	0.000
13	K	14	ASP	-1	-0.854	-0.952	10.010	0.281	0.281	0.000	0.000	0.000	0.000
14	K	15	ASP	-1	-0.898	-0.980	12.061	0.451	0.451	0.000	0.000	0.000	0.000
15	K	16	LEU	0	-0.070	-0.037	9.343	-0.051	-0.051	0.000	0.000	0.000	0.000
16	K	17	CYS	0	-0.114	-0.027	12.852	-0.078	-0.078	0.000	0.000	0.000	0.000
17	K	18	ARG	1	0.885	0.982	15.280	-0.320	-0.320	0.000	0.000	0.000	0.000
18	K	19	ASN	0	0.005	0.014	15.727	-0.043	-0.043	0.000	0.000	0.000	0.000
19	K	20	MET	0	-0.025	-0.028	14.674	-0.018	-0.018	0.000	0.000	0.000	0.000
20	K	21	ASP	-1	-0.784	-0.867	17.929	0.136	0.136	0.000	0.000	0.000	0.000
21	K	22	ALA	0	-0.002	0.009	19.758	-0.019	-0.019	0.000	0.000	0.000	0.000
22	K	23	LEU	0	-0.049	-0.047	19.172	0.010	0.010	0.000	0.000	0.000	0.000
23	K	24	SER	0	-0.028	-0.017	22.863	-0.007	-0.007	0.000	0.000	0.000	0.000
24	K	25	GLU	-1	-0.856	-0.911	24.832	0.054	0.054	0.000	0.000	0.000	0.000
25	K	26	TRP	0	-0.053	-0.034	26.387	-0.006	-0.006	0.000	0.000	0.000	0.000
26	K	27	ASP	-1	-0.775	-0.900	22.867	0.081	0.081	0.000	0.000	0.000	0.000
27	K	28	TRP	0	0.030	0.030	18.432	-0.005	-0.005	0.000	0.000	0.000	0.000
28	K	29	MET	0	-0.031	-0.017	21.159	-0.009	-0.009	0.000	0.000	0.000	0.000
29	K	30	GLU	-1	-0.879	-0.953	22.264	0.032	0.032	0.000	0.000	0.000	0.000
30	K	31	PHE	0	0.036	0.006	13.552	-0.008	-0.008	0.000	0.000	0.000	0.000
31	K	32	ALA	0	-0.053	-0.028	18.703	-0.014	-0.014	0.000	0.000	0.000	0.000
32	K	33	SER	0	-0.056	-0.016	19.982	-0.018	-0.018	0.000	0.000	0.000	0.000
33	K	34	TYR	0	0.022	0.009	19.491	-0.012	-0.012	0.000	0.000	0.000	0.000
34	K	35	VAL	0	-0.097	-0.037	15.355	-0.015	-0.015	0.000	0.000	0.000	0.000
35	K	36	ILE	0	-0.047	-0.032	17.683	-0.019	-0.019	0.000	0.000	0.000	0.000
36	K	37	THR	0	-0.041	-0.015	20.201	-0.001	-0.001	0.000	0.000	0.000	0.000
37	K	38	ASP	-1	-0.798	-0.910	22.102	-0.036	-0.036	0.000	0.000	0.000	0.000
38	K	39	LEU	0	0.003	-0.005	25.847	0.006	0.006	0.000	0.000	0.000	0.000
39	K	40	THR	0	0.025	0.010	28.245	0.006	0.006	0.000	0.000	0.000	0.000
40	K	41	GLN	0	-0.038	-0.024	23.568	0.007	0.007	0.000	0.000	0.000	0.000
41	K	42	LEU	0	0.011	0.000	23.076	0.006	0.006	0.000	0.000	0.000	0.000
42	K	43	ARG	1	0.953	0.975	24.800	-0.009	-0.009	0.000	0.000	0.000	0.000
43	K	44	LYS	1	0.986	1.000	22.487	0.018	0.018	0.000	0.000	0.000	0.000
44	K	45	ILE	0	-0.032	-0.014	18.867	0.004	0.004	0.000	0.000	0.000	0.000
45	K	46	LYS	1	0.877	0.959	22.843	-0.045	-0.045	0.000	0.000	0.000	0.000
46	K	47	SER	0	-0.028	-0.011	25.343	0.007	0.007	0.000	0.000	0.000	0.000
47	K	48	MET	0	-0.044	-0.041	22.745	0.001	0.001	0.000	0.000	0.000	0.000
48	K	49	GLU	-1	-0.858	-0.935	24.268	0.080	0.080	0.000	0.000	0.000	0.000
49	K	50	TRP	0	-0.056	-0.002	25.206	0.007	0.007	0.000	0.000	0.000	0.000
50	K	51	VAL	0	-0.043	-0.028	25.933	-0.007	-0.007	0.000	0.000	0.000	0.000
51	K	52	GLN	0	-0.027	-0.039	26.363	0.010	0.010	0.000	0.000	0.000	0.000
52	K	53	GLY	0	0.013	0.024	24.586	0.004	0.004	0.000	0.000	0.000	0.000
53	K	54	VAL	0	-0.021	0.002	21.332	0.010	0.010	0.000	0.000	0.000	0.000
54	K	55	SER	0	0.013	-0.003	16.343	-0.012	-0.012	0.000	0.000	0.000	0.000
55	K	56	ILE	0	0.065	0.064	18.290	-0.007	-0.007	0.000	0.000	0.000	0.000
56	K	57	THR	0	-0.015	-0.019	14.947	-0.017	-0.017	0.000	0.000	0.000	0.000
57	K	58	ARG	1	0.992	0.987	12.767	-0.203	-0.203	0.000	0.000	0.000	0.000
58	K	59	GLU	-1	-0.923	-0.975	14.576	0.070	0.070	0.000	0.000	0.000	0.000
59	K	60	LEU	0	-0.061	-0.029	15.816	-0.030	-0.030	0.000	0.000	0.000	0.000
60	K	61	LEU	0	-0.011	-0.019	10.806	-0.033	-0.033	0.000	0.000	0.000	0.000
61	K	62	TRP	0	-0.003	-0.004	11.905	-0.057	-0.057	0.000	0.000	0.000	0.000
62	K	63	TRP	0	-0.020	-0.014	13.099	-0.056	-0.056	0.000	0.000	0.000	0.000
63	K	64	TRP	0	-0.004	-0.025	12.156	-0.024	-0.024	0.000	0.000	0.000	0.000
64	K	65	GLY	0	0.037	0.013	10.566	-0.052	-0.052	0.000	0.000	0.000	0.000
65	K	66	MET	0	-0.069	-0.034	11.473	-0.062	-0.062	0.000	0.000	0.000	0.000
66	K	67	ARG	1	0.877	0.960	14.039	0.079	0.079	0.000	0.000	0.000	0.000
67	K	68	GLN	0	0.007	0.028	11.681	-0.048	-0.048	0.000	0.000	0.000	0.000
68	K	69	ALA	0	-0.003	0.022	10.501	-0.065	-0.065	0.000	0.000	0.000	0.000
69	K	70	THR	0	0.003	-0.042	7.540	-0.069	-0.069	0.000	0.000	0.000	0.000
70	K	71	VAL	0	0.050	0.020	3.035	-0.387	0.102	0.096	-0.126	-0.460	0.000
71	K	72	GLN	0	0.045	-0.016	5.586	0.456	0.456	0.000	0.000	0.000	0.000
72	K	73	GLN	0	0.074	0.063	8.268	0.003	0.003	0.000	0.000	0.000	0.000
73	K	74	LEU	0	0.009	0.016	8.138	0.039	0.039	0.000	0.000	0.000	0.000
74	K	75	VAL	0	0.015	-0.002	7.719	0.033	0.033	0.000	0.000	0.000	0.000
75	K	76	ASP	-1	-0.899	-0.922	10.393	-0.121	-0.121	0.000	0.000	0.000	0.000
76	K	77	LEU	0	-0.103	-0.060	13.071	0.010	0.010	0.000	0.000	0.000	0.000
77	K	78	LEU	0	-0.005	-0.003	11.521	0.021	0.021	0.000	0.000	0.000	0.000
78	K	79	CYS	0	-0.038	0.006	14.402	0.020	0.020	0.000	0.000	0.000	0.000
79	K	80	ARG	1	0.900	0.966	15.692	0.044	0.044	0.000	0.000	0.000	0.000
80	K	81	LEU	0	0.010	-0.026	18.152	-0.012	-0.012	0.000	0.000	0.000	0.000
81	K	82	GLU	-1	-0.899	-0.950	19.816	0.075	0.075	0.000	0.000	0.000	0.000
82	K	83	LEU	0	-0.028	0.012	17.246	0.014	0.014	0.000	0.000	0.000	0.000
83	K	84	TYR	0	0.021	0.006	16.367	0.033	0.033	0.000	0.000	0.000	0.000
84	K	85	ARG	1	0.951	0.948	15.943	-0.110	-0.110	0.000	0.000	0.000	0.000
85	K	86	ALA	0	0.001	0.004	13.522	0.030	0.030	0.000	0.000	0.000	0.000
86	K	87	ALA	0	0.044	0.019	11.226	0.069	0.069	0.000	0.000	0.000	0.000
87	K	88	GLN	0	-0.059	-0.029	11.400	0.027	0.027	0.000	0.000	0.000	0.000
88	K	89	ILE	0	0.071	0.026	10.222	0.038	0.038	0.000	0.000	0.000	0.000
89	K	90	ILE	0	-0.065	-0.011	6.463	0.180	0.180	0.000	0.000	0.000	0.000
90	K	91	LEU	0	-0.001	0.005	7.126	0.029	0.029	0.000	0.000	0.000	0.000
91	K	92	ASN	0	-0.109	-0.049	9.123	-0.046	-0.046	0.000	0.000	0.000	0.000
92	K	93	TRP	0	0.016	-0.006	2.239	-5.770	-6.127	6.261	-1.927	-3.977	0.002
93	K	94	LYS	1	0.964	1.000	3.792	0.068	0.216	0.002	-0.056	-0.094	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:2:ALA)